N. Mujafarkani, Eze A. Adindu, Obinna C. Godfrey, Daniel C Agurokpon, John A. Alawa, M. O. Odey, T. Gber, A. Owen, Abdul Gafoor Jafar Ahamed, I. Benjamin, H. Louis
Recently, the treatment of bacterial infection has been very worrisome as a decline in antibiotic sensitivity is hitting a majority of the world population. Among many bacterial infection’s causing agents, Enterococcus species and Mycoplasma pneumonia are highly threatening because of their resistance to powerful antibiotics such as vancomycin, erythromycin, and azithromycin. Herein, effect of polar (DMSO, EtOH, MeOH, H2O) solvation on the quantum chemical parameters, molecular structure, spectroscopy, and the antimicrobial potential of p-phenylenediamine-thiosemicarbazide-formaldehyde (PTSF) terpolymer is presented within the framework of density functional theory (DFT), solvation molecular dynamics, and molecular docking approach. Herein, ethanol was keenly observed with the most insightful properties across all analyses specifically by its high energy gap (4.6344 eV) which accounted for the stability of compound. The molecular docking revealed the binding affinities for PSTF with respect to the best docking modes are −4.6 kcal/mol with LYS 288 and bond distance of 2.82 Å for 5V2M and −5.1 kcal/mol with ASN 770 at 2.27 Å, GLU 767 at 2.61 Å, ARG 777 at 3.69 Å, GLU 775 at 2.57 Å, and ALA 763 at 2.86 Å for 6rj1. From the result obtained, the studied compound has higher binding affinity at the active site of 6RJ1 than that of 5V2M. This suggests that PSTF has greater efficacy for inhibiting the growth of M. pneumoniae than vancomycin resistant Enterococcus faecalis. Hence, further in vitro and in vivo studies should delve into the more exploration of the reported ligand.
{"title":"Polar solvation molecular dynamics, quantum reactivity (ELF, HOMO–LUMO, NBO) studies, spectroscopy (FT-IR, UV), and the antibiotic potential of carbazide derivative via in-silico molecular docking","authors":"N. Mujafarkani, Eze A. Adindu, Obinna C. Godfrey, Daniel C Agurokpon, John A. Alawa, M. O. Odey, T. Gber, A. Owen, Abdul Gafoor Jafar Ahamed, I. Benjamin, H. Louis","doi":"10.1515/zpch-2023-0386","DOIUrl":"https://doi.org/10.1515/zpch-2023-0386","url":null,"abstract":"\u0000 Recently, the treatment of bacterial infection has been very worrisome as a decline in antibiotic sensitivity is hitting a majority of the world population. Among many bacterial infection’s causing agents, Enterococcus species and Mycoplasma pneumonia are highly threatening because of their resistance to powerful antibiotics such as vancomycin, erythromycin, and azithromycin. Herein, effect of polar (DMSO, EtOH, MeOH, H2O) solvation on the quantum chemical parameters, molecular structure, spectroscopy, and the antimicrobial potential of p-phenylenediamine-thiosemicarbazide-formaldehyde (PTSF) terpolymer is presented within the framework of density functional theory (DFT), solvation molecular dynamics, and molecular docking approach. Herein, ethanol was keenly observed with the most insightful properties across all analyses specifically by its high energy gap (4.6344 eV) which accounted for the stability of compound. The molecular docking revealed the binding affinities for PSTF with respect to the best docking modes are −4.6 kcal/mol with LYS 288 and bond distance of 2.82 Å for 5V2M and −5.1 kcal/mol with ASN 770 at 2.27 Å, GLU 767 at 2.61 Å, ARG 777 at 3.69 Å, GLU 775 at 2.57 Å, and ALA 763 at 2.86 Å for 6rj1. From the result obtained, the studied compound has higher binding affinity at the active site of 6RJ1 than that of 5V2M. This suggests that PSTF has greater efficacy for inhibiting the growth of M. pneumoniae than vancomycin resistant Enterococcus faecalis. Hence, further in vitro and in vivo studies should delve into the more exploration of the reported ligand.","PeriodicalId":506520,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"5 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139773985","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Arivazhagan Anandhan, Chandrasekaran Sivasankari, Vadivel Siva, Abdullah G. Al-Sehemi, Ikhyun Kim, P. Sivaprakash
A novel hydrogen bonded single crystal of 7-azaindolinium-3,5-dinitrobenzoate (7AIDNB) has been grown, and the structure of the crystal was determined by single-crystal XRD analysis. The results show that the grown crystal belongs to a triclinic crystal system with centrosymmetric space group P-1 and the unit cell parameters: a = 6.998(9) Å, b = 8.498(12) Å, c = 13.103(17) Å, V = 710.78(17) Å3, Z = 2. The presence of expected discrete functional groups in 7AIDNB has been identified by an FT-IR spectroscopic study. The thermal stability and decomposition of the title crystal have been studied by TG-DTA analysis. The optical property of the grown crystal has been analyzed by UV-Vis-NIR spectroscopy analysis. The DFT with 6-311++G(d, p) basis set has been used to examine optimization of molecular geometry, Mulliken charge, and HOMO-LUMO. As the frequency of the grown crystal increases, the dielectric loss and dielectric constant decrease. The third-order NLO parameters of 7AIDNB have been examined by a Z-scan technique.
通过单晶 XRD 分析，生长出了一种新型的 7-氮杂吲哚啉鎓-3,5-二硝基苯甲酯（7AIDNB）氢键单晶，并确定了该晶体的结构。结果表明，生长出的晶体属于三菱晶系，中心对称空间群为 P-1，单胞参数为：a = 6.998(9) Å, b = 8.498(12) Å, c = 13.103(17) Å, V = 710.78(17) Å3, Z = 2。通过傅立叶变换红外光谱研究，确定了 7AIDNB 中存在预期的离散官能团。通过 TG-DTA 分析研究了标题晶体的热稳定性和分解。紫外-可见-近红外光谱分析了生长晶体的光学性质。使用 6-311++G(d, p) 基集的 DFT 方法研究了分子几何形状、Mulliken 电荷和 HOMO-LUMO 的优化。随着生长晶体频率的增加，介电损耗和介电常数也随之降低。通过 Z 扫描技术检验了 7AIDNB 的三阶 NLO 参数。
{"title":"Synthesis, physicochemical and quantum chemical studies of 7-azaindolinium-3,5-dinitrobenzoate single crystal for nonlinear optical applications","authors":"Arivazhagan Anandhan, Chandrasekaran Sivasankari, Vadivel Siva, Abdullah G. Al-Sehemi, Ikhyun Kim, P. Sivaprakash","doi":"10.1515/zpch-2023-0456","DOIUrl":"https://doi.org/10.1515/zpch-2023-0456","url":null,"abstract":"\u0000 A novel hydrogen bonded single crystal of 7-azaindolinium-3,5-dinitrobenzoate (7AIDNB) has been grown, and the structure of the crystal was determined by single-crystal XRD analysis. The results show that the grown crystal belongs to a triclinic crystal system with centrosymmetric space group P-1 and the unit cell parameters: a = 6.998(9) Å, b = 8.498(12) Å, c = 13.103(17) Å, V = 710.78(17) Å3, Z = 2. The presence of expected discrete functional groups in 7AIDNB has been identified by an FT-IR spectroscopic study. The thermal stability and decomposition of the title crystal have been studied by TG-DTA analysis. The optical property of the grown crystal has been analyzed by UV-Vis-NIR spectroscopy analysis. The DFT with 6-311++G(d, p) basis set has been used to examine optimization of molecular geometry, Mulliken charge, and HOMO-LUMO. As the frequency of the grown crystal increases, the dielectric loss and dielectric constant decrease. The third-order NLO parameters of 7AIDNB have been examined by a Z-scan technique.","PeriodicalId":506520,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"267 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139833710","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Raja Kaliyaperumal, Tharini Kumaravel, M. Albeshr, Thavan Kasilingam, V. Poovan, Karuppiah Nagaraj, Flora Shah, Isai Mathivanan
The immune biological response systems and inflammation can be triggered by a number of things such as pathogens, damaged cells and toxic substances. In ethnomedicine, leaves of Lemon basil (Ocimum basilicum citriodorum) have been used for their health benefits. This study examines the anti-inflammatory properties of lemon basil stalks. In a GC/MS study, 24 plant-based bioactive compounds were identified. Comparing the activities in 24 compounds with the largest negative binding energy values helped us determine which compound was most active. It can be seen that only two compounds (Campstool and stigmasterol) with the highest binding energies interact with the 2QVD protein; consequently, the compound with the highest binding energy has superior anti-inflammatory activity. In quantum mechanics, electron energy difference between lowest-unoccupied molecular orbitals (LUMO) and highest-occupied molecular orbitals (HOMO) is described by the quantum-mechanical method, electronegativity (χ), electron affinity (A), global hardness (η), global softness (σ) and ionization potential (I) estimated from the optimized structure. Higher energy molecules are more reactive than other substances reported in this study.
{"title":"Quantum mechanical treatment for potential antiphlogistic effects from the leaf extract of Ocimum basilicum citriodorum using gas chromatography-mass spectrometry (GCMS)","authors":"Raja Kaliyaperumal, Tharini Kumaravel, M. Albeshr, Thavan Kasilingam, V. Poovan, Karuppiah Nagaraj, Flora Shah, Isai Mathivanan","doi":"10.1515/zpch-2023-0528","DOIUrl":"https://doi.org/10.1515/zpch-2023-0528","url":null,"abstract":"\u0000 The immune biological response systems and inflammation can be triggered by a number of things such as pathogens, damaged cells and toxic substances. In ethnomedicine, leaves of Lemon basil (Ocimum basilicum citriodorum) have been used for their health benefits. This study examines the anti-inflammatory properties of lemon basil stalks. In a GC/MS study, 24 plant-based bioactive compounds were identified. Comparing the activities in 24 compounds with the largest negative binding energy values helped us determine which compound was most active. It can be seen that only two compounds (Campstool and stigmasterol) with the highest binding energies interact with the 2QVD protein; consequently, the compound with the highest binding energy has superior anti-inflammatory activity. In quantum mechanics, electron energy difference between lowest-unoccupied molecular orbitals (LUMO) and highest-occupied molecular orbitals (HOMO) is described by the quantum-mechanical method, electronegativity (χ), electron affinity (A), global hardness (η), global softness (σ) and ionization potential (I) estimated from the optimized structure. Higher energy molecules are more reactive than other substances reported in this study.","PeriodicalId":506520,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"12 30","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139773890","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Arivazhagan Anandhan, Chandrasekaran Sivasankari, Vadivel Siva, Abdullah G. Al-Sehemi, Ikhyun Kim, P. Sivaprakash
A novel hydrogen bonded single crystal of 7-azaindolinium-3,5-dinitrobenzoate (7AIDNB) has been grown, and the structure of the crystal was determined by single-crystal XRD analysis. The results show that the grown crystal belongs to a triclinic crystal system with centrosymmetric space group P-1 and the unit cell parameters: a = 6.998(9) Å, b = 8.498(12) Å, c = 13.103(17) Å, V = 710.78(17) Å3, Z = 2. The presence of expected discrete functional groups in 7AIDNB has been identified by an FT-IR spectroscopic study. The thermal stability and decomposition of the title crystal have been studied by TG-DTA analysis. The optical property of the grown crystal has been analyzed by UV-Vis-NIR spectroscopy analysis. The DFT with 6-311++G(d, p) basis set has been used to examine optimization of molecular geometry, Mulliken charge, and HOMO-LUMO. As the frequency of the grown crystal increases, the dielectric loss and dielectric constant decrease. The third-order NLO parameters of 7AIDNB have been examined by a Z-scan technique.
通过单晶 XRD 分析，生长出了一种新型的 7-氮杂吲哚啉鎓-3,5-二硝基苯甲酯（7AIDNB）氢键单晶，并确定了该晶体的结构。结果表明，生长出的晶体属于三菱晶系，中心对称空间群为 P-1，单胞参数为：a = 6.998(9) Å, b = 8.498(12) Å, c = 13.103(17) Å, V = 710.78(17) Å3, Z = 2。通过傅立叶变换红外光谱研究，确定了 7AIDNB 中存在预期的离散官能团。通过 TG-DTA 分析研究了标题晶体的热稳定性和分解。紫外-可见-近红外光谱分析了生长晶体的光学性质。使用 6-311++G(d, p) 基集的 DFT 方法研究了分子几何形状、Mulliken 电荷和 HOMO-LUMO 的优化。随着生长晶体频率的增加，介电损耗和介电常数也随之降低。通过 Z 扫描技术检验了 7AIDNB 的三阶 NLO 参数。
{"title":"Synthesis, physicochemical and quantum chemical studies of 7-azaindolinium-3,5-dinitrobenzoate single crystal for nonlinear optical applications","authors":"Arivazhagan Anandhan, Chandrasekaran Sivasankari, Vadivel Siva, Abdullah G. Al-Sehemi, Ikhyun Kim, P. Sivaprakash","doi":"10.1515/zpch-2023-0456","DOIUrl":"https://doi.org/10.1515/zpch-2023-0456","url":null,"abstract":"\u0000 A novel hydrogen bonded single crystal of 7-azaindolinium-3,5-dinitrobenzoate (7AIDNB) has been grown, and the structure of the crystal was determined by single-crystal XRD analysis. The results show that the grown crystal belongs to a triclinic crystal system with centrosymmetric space group P-1 and the unit cell parameters: a = 6.998(9) Å, b = 8.498(12) Å, c = 13.103(17) Å, V = 710.78(17) Å3, Z = 2. The presence of expected discrete functional groups in 7AIDNB has been identified by an FT-IR spectroscopic study. The thermal stability and decomposition of the title crystal have been studied by TG-DTA analysis. The optical property of the grown crystal has been analyzed by UV-Vis-NIR spectroscopy analysis. The DFT with 6-311++G(d, p) basis set has been used to examine optimization of molecular geometry, Mulliken charge, and HOMO-LUMO. As the frequency of the grown crystal increases, the dielectric loss and dielectric constant decrease. The third-order NLO parameters of 7AIDNB have been examined by a Z-scan technique.","PeriodicalId":506520,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"10 19","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139773964","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Raja Kaliyaperumal, Tharini Kumaravel, M. Albeshr, Thavan Kasilingam, V. Poovan, Karuppiah Nagaraj, Flora Shah, Isai Mathivanan
The immune biological response systems and inflammation can be triggered by a number of things such as pathogens, damaged cells and toxic substances. In ethnomedicine, leaves of Lemon basil (Ocimum basilicum citriodorum) have been used for their health benefits. This study examines the anti-inflammatory properties of lemon basil stalks. In a GC/MS study, 24 plant-based bioactive compounds were identified. Comparing the activities in 24 compounds with the largest negative binding energy values helped us determine which compound was most active. It can be seen that only two compounds (Campstool and stigmasterol) with the highest binding energies interact with the 2QVD protein; consequently, the compound with the highest binding energy has superior anti-inflammatory activity. In quantum mechanics, electron energy difference between lowest-unoccupied molecular orbitals (LUMO) and highest-occupied molecular orbitals (HOMO) is described by the quantum-mechanical method, electronegativity (χ), electron affinity (A), global hardness (η), global softness (σ) and ionization potential (I) estimated from the optimized structure. Higher energy molecules are more reactive than other substances reported in this study.
{"title":"Quantum mechanical treatment for potential antiphlogistic effects from the leaf extract of Ocimum basilicum citriodorum using gas chromatography-mass spectrometry (GCMS)","authors":"Raja Kaliyaperumal, Tharini Kumaravel, M. Albeshr, Thavan Kasilingam, V. Poovan, Karuppiah Nagaraj, Flora Shah, Isai Mathivanan","doi":"10.1515/zpch-2023-0528","DOIUrl":"https://doi.org/10.1515/zpch-2023-0528","url":null,"abstract":"\u0000 The immune biological response systems and inflammation can be triggered by a number of things such as pathogens, damaged cells and toxic substances. In ethnomedicine, leaves of Lemon basil (Ocimum basilicum citriodorum) have been used for their health benefits. This study examines the anti-inflammatory properties of lemon basil stalks. In a GC/MS study, 24 plant-based bioactive compounds were identified. Comparing the activities in 24 compounds with the largest negative binding energy values helped us determine which compound was most active. It can be seen that only two compounds (Campstool and stigmasterol) with the highest binding energies interact with the 2QVD protein; consequently, the compound with the highest binding energy has superior anti-inflammatory activity. In quantum mechanics, electron energy difference between lowest-unoccupied molecular orbitals (LUMO) and highest-occupied molecular orbitals (HOMO) is described by the quantum-mechanical method, electronegativity (χ), electron affinity (A), global hardness (η), global softness (σ) and ionization potential (I) estimated from the optimized structure. Higher energy molecules are more reactive than other substances reported in this study.","PeriodicalId":506520,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"320 15","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139833479","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Mebin Varghese, Jisha Mary Thomas, Abdullah Y. Alzahrani, Renjith Thomas
Halogen bonds find application in supramolecular chemistry, DNA Holliday junction, drug design, organic catalysis and various other fields. Coumarin derivatives are high in demand due to their application in photochemotherapy, drugs and other cancer treatments. Halogenated coumarins are widely known for their biological activities. There exists a competition between the halogen bond and hydrogen bond in singly hydrated halogenated coumarins. The competition between hydrogen and halogen bonding interactions in 3-halogenated 4-hydroxyl coumarin [coumarin derivative; halogen, X = F (A), Cl (B), Br (C), I (D)] with water molecule in the corresponding binding regions C3–X and C2=O4 is studied. This study was conducted using PBE0 D3BJ with augmented correlation consistent basis set in order to include the diffuse functions. Improved findings for non-bonded distances and much more distinct intramolecular effects were obtained using BJ-damping. In the singly-hydrated systems, the water molecule forms a hydrogen bond with C2=O4 in all the halogenated molecules, whereas halogen bonding between the water oxygen and C2–X exists only in the case of X = Br (C) and I (D). The absence of a halogen-bonded structure in singly-hydrated chlorine and fluorine substituted coumarin derivative is therefore attributed to the competing hydrogen-bonding interaction with C2=O4. RDG scatter plot as well QTAIM analysis implied that halogen bond exists between water molecule and the coumarin derivative. Further, the most modern local energy decomposition (LED) analysis of intermolecular interaction was also studied using DLPNO-CCSD(T). Finally, ab initio molecular dynamics was also performed.
卤素键可应用于超分子化学、DNA 霍利迪接合、药物设计、有机催化等多个领域。香豆素衍生物因其在光化学疗法、药物和其他癌症治疗中的应用而需求量很大。卤代香豆素因其生物活性而广为人知。在单水合卤代香豆素中，卤键和氢键之间存在竞争。本文研究了 3-卤代 4-羟基香豆素[香豆素衍生物；卤素，X = F (A)、Cl (B)、Br (C)、I (D)]与水分子在相应结合区域 C3-X 和 C2=O4 中的氢键和卤素键相互作用之间的竞争。该研究使用了 PBE0 D3BJ 和增强相关一致基集，以便将扩散函数包括在内。使用 BJ 阻尼对非成键距离和更明显的分子内效应进行了改进。在单水合体系中，所有卤化分子中的水分子都与 C2=O4 形成氢键，而只有在 X = Br（C）和 I（D）的情况下，水氧和 C2-X 之间才存在卤键。因此，单水合氯和氟取代香豆素衍生物中没有卤键结构是由于与 C2=O4 之间存在竞争性氢键相互作用。RDG 散点图和 QTAIM 分析表明，水分子和香豆素衍生物之间存在卤键。此外，还利用 DLPNO-CCSD(T)对分子间相互作用进行了最先进的局部能量分解（LED）分析。最后，还进行了 ab initio 分子动力学分析。
{"title":"Exploring the dynamics of halogen and hydrogen bonds in halogenated coumarins","authors":"Mebin Varghese, Jisha Mary Thomas, Abdullah Y. Alzahrani, Renjith Thomas","doi":"10.1515/zpch-2023-0570","DOIUrl":"https://doi.org/10.1515/zpch-2023-0570","url":null,"abstract":"\u0000 Halogen bonds find application in supramolecular chemistry, DNA Holliday junction, drug design, organic catalysis and various other fields. Coumarin derivatives are high in demand due to their application in photochemotherapy, drugs and other cancer treatments. Halogenated coumarins are widely known for their biological activities. There exists a competition between the halogen bond and hydrogen bond in singly hydrated halogenated coumarins. The competition between hydrogen and halogen bonding interactions in 3-halogenated 4-hydroxyl coumarin [coumarin derivative; halogen, X = F (A), Cl (B), Br (C), I (D)] with water molecule in the corresponding binding regions C3–X and C2=O4 is studied. This study was conducted using PBE0 D3BJ with augmented correlation consistent basis set in order to include the diffuse functions. Improved findings for non-bonded distances and much more distinct intramolecular effects were obtained using BJ-damping. In the singly-hydrated systems, the water molecule forms a hydrogen bond with C2=O4 in all the halogenated molecules, whereas halogen bonding between the water oxygen and C2–X exists only in the case of X = Br (C) and I (D). The absence of a halogen-bonded structure in singly-hydrated chlorine and fluorine substituted coumarin derivative is therefore attributed to the competing hydrogen-bonding interaction with C2=O4. RDG scatter plot as well QTAIM analysis implied that halogen bond exists between water molecule and the coumarin derivative. Further, the most modern local energy decomposition (LED) analysis of intermolecular interaction was also studied using DLPNO-CCSD(T). Finally, ab initio molecular dynamics was also performed.","PeriodicalId":506520,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"55 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139775556","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
K. Aravinthkumar, Smagul Karazhanov, C. Raja Mohan
A novel organic-inorganic photocatalyst like layer structured graphitic carbon nitride (g-C3N4 or CN) hybrid with strontium titanate (SrTiO3 or STO) was prepared by a precipitation-sonication technique for photocatalytic activity. The crystal phases, morphologies, elemental composition, optical properties, and porous structure of the prepared pristine and STO/CN hybrid composite were measured using various physicochemical characterizations. It is indicated that STO nanospheres were effectively loaded on the g-C3N4 nanosheets, resulting in the STO/CN hybrid composite, high surface area, enhanced visible-light absorption, enhancing photoinduced charge separation and suppressing the recombination rate. Furthermore, the 3 wt% of g-C3N4 composited STO (STO/CN-3) catalyst demonstrated higher photocatalytic activity than pristine STO in 100 min under white light irradiation, reaching the degradation efficiency of 92.66 % and 93.31 % toward methylene blue (MB) and tetracycline (TC), respectively. The improved photocatalytic activity of STO/gCN hybrid composite could be ascribed to the synergistic effect between STO and CN with strong interfacial interaction facilitating efficient charge separation and inhibiting the charge recombination of photogenerated electron-hole pairs. Moreover, a possible photocatalytic mechanism has been proposed for the degradation of MB and TC. Besides, the excellent photocatalytic performance, STO/CN-3 nanocomposite also exhibits outstanding photostability under the current factors, suggesting that they are suitable for practical applications.
{"title":"Facile formation of STO/gC3N4 hybrid composite to effectively degrade the dye and antibiotic under white light","authors":"K. Aravinthkumar, Smagul Karazhanov, C. Raja Mohan","doi":"10.1515/zpch-2023-0398","DOIUrl":"https://doi.org/10.1515/zpch-2023-0398","url":null,"abstract":"\u0000 A novel organic-inorganic photocatalyst like layer structured graphitic carbon nitride (g-C3N4 or CN) hybrid with strontium titanate (SrTiO3 or STO) was prepared by a precipitation-sonication technique for photocatalytic activity. The crystal phases, morphologies, elemental composition, optical properties, and porous structure of the prepared pristine and STO/CN hybrid composite were measured using various physicochemical characterizations. It is indicated that STO nanospheres were effectively loaded on the g-C3N4 nanosheets, resulting in the STO/CN hybrid composite, high surface area, enhanced visible-light absorption, enhancing photoinduced charge separation and suppressing the recombination rate. Furthermore, the 3 wt% of g-C3N4 composited STO (STO/CN-3) catalyst demonstrated higher photocatalytic activity than pristine STO in 100 min under white light irradiation, reaching the degradation efficiency of 92.66 % and 93.31 % toward methylene blue (MB) and tetracycline (TC), respectively. The improved photocatalytic activity of STO/gCN hybrid composite could be ascribed to the synergistic effect between STO and CN with strong interfacial interaction facilitating efficient charge separation and inhibiting the charge recombination of photogenerated electron-hole pairs. Moreover, a possible photocatalytic mechanism has been proposed for the degradation of MB and TC. Besides, the excellent photocatalytic performance, STO/CN-3 nanocomposite also exhibits outstanding photostability under the current factors, suggesting that they are suitable for practical applications.","PeriodicalId":506520,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"142 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139834786","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In the present work, the nitrogen doped carbon nanotubes (NCNTs) were prepared over various transition metal loaded mesoporous SBA-15 catalysts by the CVD method for supercapacitor application. Mesoporous Siliceous SBA-15 support and transition metals (Cr, Fe, Co, Ni and Cu) loaded SBA-15 (M/SBA-15) catalysts were prepared through hydrothermal and wet impregnation process, respectively. The catalytic performance of all the prepared catalysts were evaluated by synthesizing NCNTs by CVD at 800 °C using triethylamine as the precursor. The NCNTs produced over Ni/SBA-15 have an outstanding specific capacitance of 263 F g−1 at 0.5 A g−1 in 1.0 M H2SO4 aqueous solution according to the electrochemical investigations because of its increased nitrogen content of 3.2 at.%. Furthermore, a two-electrode based symmetric device was construct and tested. The fabricated device showed the specific capacitance of 113 F g−1 at 0.5 A g−1 with high energy density of 10 W h Kg−1 at the power density of 333 W kg−1. The NCNT showed 96 % of capacitance retention even after 1000 cycles. The synergism of high nitrogen content and bamboo-like graphitized structure resulted in excellent specific capacitance, better cycle life and rate performance of the prepared NCNTs as supercapacitor electrode.
在本研究中，采用 CVD 法在各种过渡金属负载介孔 SBA-15 催化剂上制备了掺氮碳纳米管 (NCNT)，用于超级电容器。通过水热法和湿浸渍法分别制备了介孔硅质 SBA-15 载体和负载过渡金属（铬、铁、钴、镍和铜）的 SBA-15 (M/SBA-15) 催化剂。以三乙胺为前驱体，在 800 °C 下通过 CVD 合成 NCNT，对所有制备的催化剂的催化性能进行了评估。根据电化学研究，在 Ni/SBA-15 上制备的 NCNT 在 0.5 A g-1 的 1.0 M H2SO4 水溶液中具有 263 F g-1 的出色比电容，这是因为氮含量增加到 3.2 at.%。此外，还构建并测试了一个基于双电极的对称装置。所制造的装置在 0.5 A g-1 的条件下显示出 113 F g-1 的比电容和 10 W h Kg-1 的高能量密度（功率密度为 333 W kg-1）。即使经过 1000 次循环，NCNT 的电容保持率仍高达 96%。高氮含量和竹节状石墨化结构的协同作用使制备的 NCNTs 作为超级电容器电极具有出色的比电容、更长的循环寿命和更高的速率性能。
{"title":"Effective synthesis of nitrogen doped carbon nanotubes over transition metal loaded mesoporous catalysts for energy storage of supercapacitor applications","authors":"Ragavan Rajamanickam, Boopathi Ganesan, Ikhyun Kim, Imran Hasan, Pandurangan Arumugam, Sivaprakash Paramasivam","doi":"10.1515/zpch-2023-0458","DOIUrl":"https://doi.org/10.1515/zpch-2023-0458","url":null,"abstract":"\u0000 In the present work, the nitrogen doped carbon nanotubes (NCNTs) were prepared over various transition metal loaded mesoporous SBA-15 catalysts by the CVD method for supercapacitor application. Mesoporous Siliceous SBA-15 support and transition metals (Cr, Fe, Co, Ni and Cu) loaded SBA-15 (M/SBA-15) catalysts were prepared through hydrothermal and wet impregnation process, respectively. The catalytic performance of all the prepared catalysts were evaluated by synthesizing NCNTs by CVD at 800 °C using triethylamine as the precursor. The NCNTs produced over Ni/SBA-15 have an outstanding specific capacitance of 263 F g−1 at 0.5 A g−1 in 1.0 M H2SO4 aqueous solution according to the electrochemical investigations because of its increased nitrogen content of 3.2 at.%. Furthermore, a two-electrode based symmetric device was construct and tested. The fabricated device showed the specific capacitance of 113 F g−1 at 0.5 A g−1 with high energy density of 10 W h Kg−1 at the power density of 333 W kg−1. The NCNT showed 96 % of capacitance retention even after 1000 cycles. The synergism of high nitrogen content and bamboo-like graphitized structure resulted in excellent specific capacitance, better cycle life and rate performance of the prepared NCNTs as supercapacitor electrode.","PeriodicalId":506520,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"50 20","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139775536","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Mebin Varghese, Jisha Mary Thomas, Abdullah Y. Alzahrani, Renjith Thomas
Halogen bonds find application in supramolecular chemistry, DNA Holliday junction, drug design, organic catalysis and various other fields. Coumarin derivatives are high in demand due to their application in photochemotherapy, drugs and other cancer treatments. Halogenated coumarins are widely known for their biological activities. There exists a competition between the halogen bond and hydrogen bond in singly hydrated halogenated coumarins. The competition between hydrogen and halogen bonding interactions in 3-halogenated 4-hydroxyl coumarin [coumarin derivative; halogen, X = F (A), Cl (B), Br (C), I (D)] with water molecule in the corresponding binding regions C3–X and C2=O4 is studied. This study was conducted using PBE0 D3BJ with augmented correlation consistent basis set in order to include the diffuse functions. Improved findings for non-bonded distances and much more distinct intramolecular effects were obtained using BJ-damping. In the singly-hydrated systems, the water molecule forms a hydrogen bond with C2=O4 in all the halogenated molecules, whereas halogen bonding between the water oxygen and C2–X exists only in the case of X = Br (C) and I (D). The absence of a halogen-bonded structure in singly-hydrated chlorine and fluorine substituted coumarin derivative is therefore attributed to the competing hydrogen-bonding interaction with C2=O4. RDG scatter plot as well QTAIM analysis implied that halogen bond exists between water molecule and the coumarin derivative. Further, the most modern local energy decomposition (LED) analysis of intermolecular interaction was also studied using DLPNO-CCSD(T). Finally, ab initio molecular dynamics was also performed.
卤素键可应用于超分子化学、DNA 霍利迪接合、药物设计、有机催化等多个领域。香豆素衍生物因其在光化学疗法、药物和其他癌症治疗中的应用而需求量很大。卤代香豆素因其生物活性而广为人知。在单水合卤代香豆素中，卤键和氢键之间存在竞争。本文研究了 3-卤代 4-羟基香豆素[香豆素衍生物；卤素，X = F (A)、Cl (B)、Br (C)、I (D)]与水分子在相应结合区域 C3-X 和 C2=O4 中的氢键和卤素键相互作用之间的竞争。这项研究使用了 PBE0 D3BJ 和增强相关一致基集，以便将扩散函数包括在内。使用 BJ 阻尼对非成键距离和更明显的分子内效应进行了改进。在单水合体系中，所有卤化分子中的水分子都与 C2=O4 形成氢键，而只有在 X = Br（C）和 I（D）的情况下，水氧和 C2-X 之间才存在卤键。因此，单水合氯和氟取代香豆素衍生物中没有卤键结构是由于与 C2=O4 之间存在竞争性氢键相互作用。RDG 散点图和 QTAIM 分析表明，水分子和香豆素衍生物之间存在卤键。此外，还利用 DLPNO-CCSD(T)对分子间相互作用进行了最先进的局部能量分解（LED）分析。最后，还进行了 ab initio 分子动力学分析。
{"title":"Exploring the dynamics of halogen and hydrogen bonds in halogenated coumarins","authors":"Mebin Varghese, Jisha Mary Thomas, Abdullah Y. Alzahrani, Renjith Thomas","doi":"10.1515/zpch-2023-0570","DOIUrl":"https://doi.org/10.1515/zpch-2023-0570","url":null,"abstract":"\u0000 Halogen bonds find application in supramolecular chemistry, DNA Holliday junction, drug design, organic catalysis and various other fields. Coumarin derivatives are high in demand due to their application in photochemotherapy, drugs and other cancer treatments. Halogenated coumarins are widely known for their biological activities. There exists a competition between the halogen bond and hydrogen bond in singly hydrated halogenated coumarins. The competition between hydrogen and halogen bonding interactions in 3-halogenated 4-hydroxyl coumarin [coumarin derivative; halogen, X = F (A), Cl (B), Br (C), I (D)] with water molecule in the corresponding binding regions C3–X and C2=O4 is studied. This study was conducted using PBE0 D3BJ with augmented correlation consistent basis set in order to include the diffuse functions. Improved findings for non-bonded distances and much more distinct intramolecular effects were obtained using BJ-damping. In the singly-hydrated systems, the water molecule forms a hydrogen bond with C2=O4 in all the halogenated molecules, whereas halogen bonding between the water oxygen and C2–X exists only in the case of X = Br (C) and I (D). The absence of a halogen-bonded structure in singly-hydrated chlorine and fluorine substituted coumarin derivative is therefore attributed to the competing hydrogen-bonding interaction with C2=O4. RDG scatter plot as well QTAIM analysis implied that halogen bond exists between water molecule and the coumarin derivative. Further, the most modern local energy decomposition (LED) analysis of intermolecular interaction was also studied using DLPNO-CCSD(T). Finally, ab initio molecular dynamics was also performed.","PeriodicalId":506520,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"404 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139834937","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
K. Aravinthkumar, Smagul Karazhanov, C. Raja Mohan
A novel organic-inorganic photocatalyst like layer structured graphitic carbon nitride (g-C3N4 or CN) hybrid with strontium titanate (SrTiO3 or STO) was prepared by a precipitation-sonication technique for photocatalytic activity. The crystal phases, morphologies, elemental composition, optical properties, and porous structure of the prepared pristine and STO/CN hybrid composite were measured using various physicochemical characterizations. It is indicated that STO nanospheres were effectively loaded on the g-C3N4 nanosheets, resulting in the STO/CN hybrid composite, high surface area, enhanced visible-light absorption, enhancing photoinduced charge separation and suppressing the recombination rate. Furthermore, the 3 wt% of g-C3N4 composited STO (STO/CN-3) catalyst demonstrated higher photocatalytic activity than pristine STO in 100 min under white light irradiation, reaching the degradation efficiency of 92.66 % and 93.31 % toward methylene blue (MB) and tetracycline (TC), respectively. The improved photocatalytic activity of STO/gCN hybrid composite could be ascribed to the synergistic effect between STO and CN with strong interfacial interaction facilitating efficient charge separation and inhibiting the charge recombination of photogenerated electron-hole pairs. Moreover, a possible photocatalytic mechanism has been proposed for the degradation of MB and TC. Besides, the excellent photocatalytic performance, STO/CN-3 nanocomposite also exhibits outstanding photostability under the current factors, suggesting that they are suitable for practical applications.
{"title":"Facile formation of STO/gC3N4 hybrid composite to effectively degrade the dye and antibiotic under white light","authors":"K. Aravinthkumar, Smagul Karazhanov, C. Raja Mohan","doi":"10.1515/zpch-2023-0398","DOIUrl":"https://doi.org/10.1515/zpch-2023-0398","url":null,"abstract":"\u0000 A novel organic-inorganic photocatalyst like layer structured graphitic carbon nitride (g-C3N4 or CN) hybrid with strontium titanate (SrTiO3 or STO) was prepared by a precipitation-sonication technique for photocatalytic activity. The crystal phases, morphologies, elemental composition, optical properties, and porous structure of the prepared pristine and STO/CN hybrid composite were measured using various physicochemical characterizations. It is indicated that STO nanospheres were effectively loaded on the g-C3N4 nanosheets, resulting in the STO/CN hybrid composite, high surface area, enhanced visible-light absorption, enhancing photoinduced charge separation and suppressing the recombination rate. Furthermore, the 3 wt% of g-C3N4 composited STO (STO/CN-3) catalyst demonstrated higher photocatalytic activity than pristine STO in 100 min under white light irradiation, reaching the degradation efficiency of 92.66 % and 93.31 % toward methylene blue (MB) and tetracycline (TC), respectively. The improved photocatalytic activity of STO/gCN hybrid composite could be ascribed to the synergistic effect between STO and CN with strong interfacial interaction facilitating efficient charge separation and inhibiting the charge recombination of photogenerated electron-hole pairs. Moreover, a possible photocatalytic mechanism has been proposed for the degradation of MB and TC. Besides, the excellent photocatalytic performance, STO/CN-3 nanocomposite also exhibits outstanding photostability under the current factors, suggesting that they are suitable for practical applications.","PeriodicalId":506520,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"55 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139775047","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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