Pub Date : 2025-02-05DOI: 10.1016/j.cplett.2025.141932
Qing Wang , Huilin Sun , Qingyu Li , Xiao Yang , Wei Chen , Jing Yan , Yanfeng Lyu , Gang Yan , Huaihong Zhao , Zhaoshun Meng , Zhihong Yang , Yunhui Wang
In this paper, we studied the capacity of hydrogen uptake by K and Na coated DHP-graphene (DHP-GRA), and the hydrogen storage capacity of 6.72 wt% and 11.21 wt% was calculated by density functional theory, respectively. In addition, the ab-initio molecular dynamics indicate that both structures are thermodynamic stable at 300 K. Meanwhile, based on Morse potential function, we fit the force fields interaction between hydrogen and DHP-GRA systems. Then the grand canonical Monte Carlo simulations were carried out by the new fitted force field, and the hydrogen storage gravimetric capacity of 13.93 wt% and 16.24 wt% were obtained, respectively.
{"title":"Enhanced hydrogen storage in K and Na decorated DHP-graphene monolayer: DFT and GCMC study","authors":"Qing Wang , Huilin Sun , Qingyu Li , Xiao Yang , Wei Chen , Jing Yan , Yanfeng Lyu , Gang Yan , Huaihong Zhao , Zhaoshun Meng , Zhihong Yang , Yunhui Wang","doi":"10.1016/j.cplett.2025.141932","DOIUrl":"10.1016/j.cplett.2025.141932","url":null,"abstract":"<div><div>In this paper, we studied the capacity of hydrogen uptake by K and Na coated DHP-graphene (DHP-GRA), and the hydrogen storage capacity of 6.72 wt% and 11.21 wt% was calculated by density functional theory, respectively. In addition, the ab-initio molecular dynamics indicate that both structures are thermodynamic stable at 300 K. Meanwhile, based on Morse potential function, we fit the force fields interaction between hydrogen and DHP-GRA systems. Then the grand canonical Monte Carlo simulations were carried out by the new fitted force field, and the hydrogen storage gravimetric capacity of 13.93 wt% and 16.24 wt% were obtained, respectively.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"865 ","pages":"Article 141932"},"PeriodicalIF":2.8,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143378948","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The effects of potassium (K) or germanium (Ge)-addition to methylammonium-formamidinium-based perovskite crystals were investigated on the device performance and electronic structures. The Ge-addition increased the short-circuit current density for the as-prepared device, and the K-addition improved the open-circuit voltage and conversion efficiency by room temperature aging. Crystallite sizes and (100)-orientations of perovskite crystals increased by the K-addition, and the lattice constants of K- and/or Ge-doped perovskites increased with time. The first-principles calculations indicated that the formation energies of the perovskite crystals were reduced by the K- or Ge-addition, which would contribute to the stability of the perovskite crystals.
{"title":"Effects of K- or Ge-additions to formamidinium-based perovskite crystals on electronic structures and photovoltaic properties","authors":"Ryo Sobajima , Takeo Oku , Riku Okumura , Iori Ono , Atsushi Suzuki , Tomoharu Tachikawa , Tomoya Hasegawa , Sakiko Fukunishi","doi":"10.1016/j.cplett.2025.141937","DOIUrl":"10.1016/j.cplett.2025.141937","url":null,"abstract":"<div><div>The effects of potassium (K) or germanium (Ge)-addition to methylammonium-formamidinium-based perovskite crystals were investigated on the device performance and electronic structures. The Ge-addition increased the short-circuit current density for the as-prepared device, and the K-addition improved the open-circuit voltage and conversion efficiency by room temperature aging. Crystallite sizes and (100)-orientations of perovskite crystals increased by the K-addition, and the lattice constants of K- and/or Ge-doped perovskites increased with time. The first-principles calculations indicated that the formation energies of the perovskite crystals were reduced by the K- or Ge-addition, which would contribute to the stability of the perovskite crystals.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"865 ","pages":"Article 141937"},"PeriodicalIF":2.8,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143372382","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-03DOI: 10.1016/j.cplett.2025.141904
Xinyao Wang , Shaofen Zhao , Wei Shi , Jiangli Sun , Zheming Ni , Shengjie Xia
In this study, WO3@NiCr-LDHs Z-scheme heterojunctions have been synthesised for the photodegradation of NOR. A comprehensive investigation was conducted into the effects of the Ni/Cr ratio, catalyst dosage, norfloxacin concentration, temperature and pH of the aqueous environment on the degradation activity of the composites. Furthermore, the stability and reusability of the catalyst after the reaction were discussed. The structural composition and morphological features of the materials were characterised by XRD, SEM and TEM, and the photoelectric properties of the heterojunctions were investigated by photoluminescence spectroscopy and UV–vis diffuse reflectance spectroscopy. The experimental findings demonstrated that a quantity of 15 mg of WO3@NiCr-LDHs in conjunction with 50 ml of a 10 mg/L norfloxacin solution in an aqueous environment at a temperature of 20°C and a pH of 7, resulted in 86.01 % of the material being degraded after 120 min of light irradiation. This value was found to be 2.75 and 1.23 times higher than that of WO3 and LDHs, respectively. Kinetic and thermodynamic analyses indicated that the catalyst amount and temperature were the predominant factors influencing the photodegradation process. The efficient photodegradation is attributable to the built-in electric field produced by the Z-scheme heterojunction, which promotes the separation of photogenerated electron holes, allowing more electrons to be converted into free radicals to work with the holes in the degradation of NOR.
{"title":"Construction of WO3@Ni/Cr-LDHs Z-scheme heterojunction and photocatalytic degradation of norfloxacin","authors":"Xinyao Wang , Shaofen Zhao , Wei Shi , Jiangli Sun , Zheming Ni , Shengjie Xia","doi":"10.1016/j.cplett.2025.141904","DOIUrl":"10.1016/j.cplett.2025.141904","url":null,"abstract":"<div><div>In this study, WO<sub>3</sub>@NiCr-LDHs Z-scheme heterojunctions have been synthesised for the photodegradation of NOR. A comprehensive investigation was conducted into the effects of the Ni/Cr ratio, catalyst dosage, norfloxacin concentration, temperature and pH of the aqueous environment on the degradation activity of the composites. Furthermore, the stability and reusability of the catalyst after the reaction were discussed. The structural composition and morphological features of the materials were characterised by XRD, SEM and TEM, and the photoelectric properties of the heterojunctions were investigated by photoluminescence spectroscopy and UV–vis diffuse reflectance spectroscopy. The experimental findings demonstrated that a quantity of 15 mg of WO<sub>3</sub>@NiCr-LDHs in conjunction with 50 ml of a 10 mg/L norfloxacin solution in an aqueous environment at a temperature of 20°C and a pH of 7, resulted in 86.01 % of the material being degraded after 120 min of light irradiation. This value was found to be 2.75 and 1.23 times higher than that of WO<sub>3</sub> and LDHs, respectively. Kinetic and thermodynamic analyses indicated that the catalyst amount and temperature were the predominant factors influencing the photodegradation process. The efficient photodegradation is attributable to the built-in electric field produced by the Z-scheme heterojunction, which promotes the separation of photogenerated electron holes, allowing more electrons to be converted into free radicals to work with the holes in the degradation of NOR.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"865 ","pages":"Article 141904"},"PeriodicalIF":2.8,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143238940","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A highly sensitive sensing platform based on nickel nanoparticles (NiNPs) and zeolitic imidazolate framework-8 (ZIF-8) was synthesized for quantitative measurement of vitamin D3. The physical characteristics and behaviour of the fabricated electrode were investigated using various surface and electrochemical techniques. Under optimal conditions, the NiNPs-ZIF-8@GCE demonstrated a broad dynamic range from 0.025 to 25 μM with a detection limit of 0.002 μM. Moreover, the ultrasensitive vitamin D3 sensor displayed acceptable reproducibility, satisfactory specificity, good storage stability, and high sensitivity. Ultimately, the proposed sensor successfully detects various concentrations of vitamin D3 in biological samples, affirming its practical applicability.
{"title":"A novel electrochemical sensor for vitamin D3 detection in real samples using NiNPs-ZIF-8-modified electrode","authors":"Konda Bindu , Tummala Anusha , Pradeep Kumar Brahman","doi":"10.1016/j.cplett.2025.141936","DOIUrl":"10.1016/j.cplett.2025.141936","url":null,"abstract":"<div><div>A highly sensitive sensing platform based on nickel nanoparticles (NiNPs) and zeolitic imidazolate framework-8 (ZIF-8) was synthesized for quantitative measurement of vitamin D<sub>3</sub>. The physical characteristics and behaviour of the fabricated electrode were investigated using various surface and electrochemical techniques. Under optimal conditions, the NiNPs-ZIF-8@GCE demonstrated a broad dynamic range from 0.025 to 25 μM with a detection limit of 0.002 μM. Moreover, the ultrasensitive vitamin D<sub>3</sub> sensor displayed acceptable reproducibility, satisfactory specificity, good storage stability, and high sensitivity. Ultimately, the proposed sensor successfully detects various concentrations of vitamin D<sub>3</sub> in biological samples, affirming its practical applicability.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"865 ","pages":"Article 141936"},"PeriodicalIF":2.8,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143378947","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-03DOI: 10.1016/j.cplett.2025.141933
Guangxiong Hu , Meilin Guo , Qi Li , Jing Zhao , Lanyi Zhang , Jin Yang , Hang Yin , Jianhui Han , Ying Shi
Antioxidants with excited state intramolecular proton transfer (ESIPT) typically demonstrate enhanced antioxidant efficacy. Herein, the substituent effect on ESIPT and antioxidant activity of a dual proton-transfer-site salicylaldehyde azine derivative HDBB was investigated using density functional theory (DFT) and time-dependent DFT. The results demonstrate that for molecules exhibiting two proton transfer sites, the antioxidant capacity is augmented after ESIPT. Substituents can promote ESIPT on one of the hydrogen bonds of HDBB while inhibiting it on the other. In addition, introducing the electron-donating group can effectively improve molecular antioxidant properties, offering a valuable reference point for the development of innovative antioxidants.
{"title":"The substituent effect on the ESIPT and antioxidant activity of dual proton-transfer-site salicylaldehyde azine derivatives","authors":"Guangxiong Hu , Meilin Guo , Qi Li , Jing Zhao , Lanyi Zhang , Jin Yang , Hang Yin , Jianhui Han , Ying Shi","doi":"10.1016/j.cplett.2025.141933","DOIUrl":"10.1016/j.cplett.2025.141933","url":null,"abstract":"<div><div>Antioxidants with excited state intramolecular proton transfer (ESIPT) typically demonstrate enhanced antioxidant efficacy. Herein, the substituent effect on ESIPT and antioxidant activity of a dual proton-transfer-site salicylaldehyde azine derivative HDBB was investigated using density functional theory (DFT) and time-dependent DFT. The results demonstrate that for molecules exhibiting two proton transfer sites, the antioxidant capacity is augmented after ESIPT. Substituents can promote ESIPT on one of the hydrogen bonds of HDBB while inhibiting it on the other. In addition, introducing the electron-donating group can effectively improve molecular antioxidant properties, offering a valuable reference point for the development of innovative antioxidants.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"865 ","pages":"Article 141933"},"PeriodicalIF":2.8,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143372471","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-03DOI: 10.1016/j.cplett.2025.141914
Shivam Srivastava, Chandra Kumar Dixit
This research paper represents a simple theoretical model to calculate the effect of shape and size on phonon frequency of nanostructured materials. Some nanostructured materials have taken into account viz. CdSe, CdS, ZnSe, Si, ZnO, SnO2, CeO2, InP. Further for the validity of present work, we have compared the theoretical findings from well established experimental results. The compression from experimental results of literature showing that the present model is very suitable for prediction of phonon frequency for considered nanostructured materials.
{"title":"Dimensional effect on phonon frequency vibrations of nanostructured materials","authors":"Shivam Srivastava, Chandra Kumar Dixit","doi":"10.1016/j.cplett.2025.141914","DOIUrl":"10.1016/j.cplett.2025.141914","url":null,"abstract":"<div><div>This research paper represents a simple theoretical model to calculate the effect of shape and size on phonon frequency of nanostructured materials. Some nanostructured materials have taken into account viz. CdSe, CdS, ZnSe, Si, ZnO, SnO<sub>2</sub>, CeO<sub>2</sub>, InP. Further for the validity of present work, we have compared the theoretical findings from well established experimental results. The compression from experimental results of literature showing that the present model is very suitable for prediction of phonon frequency for considered nanostructured materials.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"865 ","pages":"Article 141914"},"PeriodicalIF":2.8,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143349042","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-01DOI: 10.1016/j.cplett.2024.141767
Bin Teng , Pengbo Wu , Jinyan Wen , Hai Yang , Sining Bin , Songqiu Yang , Kai Xu , Chengli Fan , Naisen Yu , Jianyong Liu , Benkang Liu
The laser arc hybrid welding process plays an important role in modern industry. Research on the morphology and spectral characteristics of the plume during this process is of great significance for a deeper understanding and improvement of the technology and process. In this paper, we conducted a study of the high-power laser welding, arc welding, and laser-tungsten inert gas (TIG) welding hybrid welding processes. We improved the experimental parameters based on the original imaging and spectral measurement methods, combined with the imaging spectrometer, and designed a spectral measurement method based on high time and space resolution. This was the first study to investigate the high-dynamic plume morphology and spatially resolved spectral characteristics of the welding process on a nanosecond time scale. The temperature and electron density of the plume were found to be significantly increased due to the coupling effect of different heat sources. Furthermore, the spatial variation of the plume temperature and electron density was demonstrated in the experiment, providing a new perspective for a more accurate understanding of the relevant spectral characteristics.
{"title":"Investigation of the plume mechanism in high-power laser-arc hybrid welding using spatio-temporal resolved spectroscopy","authors":"Bin Teng , Pengbo Wu , Jinyan Wen , Hai Yang , Sining Bin , Songqiu Yang , Kai Xu , Chengli Fan , Naisen Yu , Jianyong Liu , Benkang Liu","doi":"10.1016/j.cplett.2024.141767","DOIUrl":"10.1016/j.cplett.2024.141767","url":null,"abstract":"<div><div>The laser arc hybrid welding process plays an important role in modern industry. Research on the morphology and spectral characteristics of the plume during this process is of great significance for a deeper understanding and improvement of the technology and process. In this paper, we conducted a study of the high-power laser welding, arc welding, and laser-tungsten inert gas (TIG) welding hybrid welding processes. We improved the experimental parameters based on the original imaging and spectral measurement methods, combined with the imaging spectrometer, and designed a spectral measurement method based on high time and space resolution. This was the first study to investigate the high-dynamic plume morphology and spatially resolved spectral characteristics of the welding process on a nanosecond time scale. The temperature and electron density of the plume were found to be significantly increased due to the coupling effect of different heat sources. Furthermore, the spatial variation of the plume temperature and electron density was demonstrated in the experiment, providing a new perspective for a more accurate understanding of the relevant spectral characteristics.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141767"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-01DOI: 10.1016/j.cplett.2024.141823
Heng Liu , Mengjiang Xing , Xiaozhen Li
Carbon allotropes have been used in microelectronic devices and optoelectronic devices due to their excellent mechanical properties and tunable electronic properties. Adopting density functional theory (DFT), we propose a new carbon allotrope Pcc2 C24. Pcc2 C24 can maintains dynamic and mechanical stability under ambient and high pressure, and its thermal stability at room temperature has also been confirmed. The increase of pressure has little effect on the relative enthalpy, which further illustrates the excellent stability of the new carbon. Mechanical properties and electronic bands at 0–100 GPa are also analyzed in detail. Elastic constants, elastic modulus and mechanical anisotropy all increase under pressure induction, and Pcc2 C24 can maintains superhard properties. In addition to its excellent stability and superhard properties, the new material is also a wide band gap semiconductor. Pcc2 C24 has an indirect band gap of 3.39 eV, which is obtained by HSE06 functional, and the band gap decreases with the increase of pressure. This newly proposed carbon allotrope as a superhard semiconductor may have development potential in the field of microelectronic devices and semiconductor devices operating under high pressure.
{"title":"Novel superhard semiconductor carbon allotrope Pcc2 C24 under pressure: First-principles calculation","authors":"Heng Liu , Mengjiang Xing , Xiaozhen Li","doi":"10.1016/j.cplett.2024.141823","DOIUrl":"10.1016/j.cplett.2024.141823","url":null,"abstract":"<div><div>Carbon allotropes have been used in microelectronic devices and optoelectronic devices due to their excellent mechanical properties and tunable electronic properties. Adopting density functional theory (DFT), we propose a new carbon allotrope <em>Pcc</em>2 C<sub>24</sub>. <em>Pcc</em>2 C<sub>24</sub> can maintains dynamic and mechanical stability under ambient and high pressure, and its thermal stability at room temperature has also been confirmed. The increase of pressure has little effect on the relative enthalpy, which further illustrates the excellent stability of the new carbon. Mechanical properties and electronic bands at 0–100 GPa are also analyzed in detail. Elastic constants, elastic modulus and mechanical anisotropy all increase under pressure induction, and <em>Pcc</em>2 C<sub>24</sub> can maintains superhard properties. In addition to its excellent stability and superhard properties, the new material is also a wide band gap semiconductor. <em>Pcc</em>2 C<sub>24</sub> has an indirect band gap of 3.39 eV, which is obtained by HSE06 functional, and the band gap decreases with the increase of pressure. This newly proposed carbon allotrope as a superhard semiconductor may have development potential in the field of microelectronic devices and semiconductor devices operating under high pressure.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141823"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162197","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-01DOI: 10.1016/j.cplett.2024.141770
Lubos Mitas
We consider non-relativistic electron correlation energies of heavy noble gas atoms including the superheavy element Og. The corresponding data enables us to quantify fixed-node errors in real space quantum Monte Carlo methods as a function of the atomic number . We confirm that single-reference trial function nodes lead to an overall trend of mild decrease in recovered correlation energy with the increasing . This agrees with our previous study that has shown increasing fixed-node biases with the increasing electron density. We also estimate the value of the linear term in the asymptotic expansion of the atomic correlation energy.
{"title":"Fixed-node errors in real space quantum Monte Carlo at high densities: Closed-shell atomic correlation energies","authors":"Lubos Mitas","doi":"10.1016/j.cplett.2024.141770","DOIUrl":"10.1016/j.cplett.2024.141770","url":null,"abstract":"<div><div>We consider non-relativistic electron correlation energies of heavy noble gas atoms including the superheavy element Og. The corresponding data enables us to quantify fixed-node errors in real space quantum Monte Carlo methods as a function of the atomic number <span><math><mi>Z</mi></math></span>. We confirm that single-reference trial function nodes lead to an overall trend of mild decrease in recovered correlation energy with the increasing <span><math><mi>Z</mi></math></span>. This agrees with our previous study that has shown increasing fixed-node biases with the increasing electron density. We also estimate the value of the linear term in the asymptotic expansion of the atomic correlation energy.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141770"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162842","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
High-level Density functional theory (DFT) has been employed to investigate the impact of substitutions onto the imidazole (IM) ring, mimicking the effect of the substituted axial histidine on the bonding of the CO and NO ligands with Ferrous-Heme. It has been predicted that the CO and NO bonding to Heme is sensitive to the nature of substitution groups. Also, it has been predicted that in contrast to electron-donating substitutions on the IM ring, the electron-withdrawing groups have mainly a stabilization effect (though slightly) on the bonding of CO and NO to Heme.
{"title":"Theoretical insights on the effect of the axial-histidine’s structure on the CO, NO ligation to the Ferrous-Heme","authors":"Saeid Andisheh , Fatemeh Fateminasab , Reza Omidyan","doi":"10.1016/j.cplett.2024.141803","DOIUrl":"10.1016/j.cplett.2024.141803","url":null,"abstract":"<div><div>High-level Density functional theory (DFT) has been employed to investigate the impact of substitutions onto the imidazole (IM) ring, mimicking the effect of the substituted axial histidine on the bonding of the CO and NO ligands with Ferrous-Heme. It has been predicted that the CO and NO bonding to Heme is sensitive to the nature of substitution groups. Also, it has been predicted that in contrast to electron-donating substitutions on the IM ring, the electron-withdrawing groups have mainly a stabilization effect (though slightly) on the bonding of CO and NO to Heme.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141803"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162131","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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