Pub Date : 2025-01-17DOI: 10.1016/j.cplett.2025.141902
Miguel Fernández , Reinaldo Marín , Morella Sánchez , Fernando Ruette
MgSO4 has been of great interest for its antioxidant properties. Its ion pairs were capable of transforming the OH radical (OH−) by a spin-electron transfer from SO42− to OH besides the formation of a Mg2+…OH− bond. Molecular and natural orbital of conformations are explored to analyze the SOMO-HOMO inversion (SHI) behavior related to the spin-electron transfer mechanism. An orbital scheme for the spin-electron transfer and SHI is proposed. Natural orbitals showed the formation of a partial O-O bond in the sulfate that stabilized the SO4− radical. The antioxidant capacity of MgSO4 is explained by spin-electron delocalization of unpaired electron.
{"title":"Relevance of SOMO-HOMO inversion in the antioxidant activity of MgSO4-OH radical complex: A theoretical insight","authors":"Miguel Fernández , Reinaldo Marín , Morella Sánchez , Fernando Ruette","doi":"10.1016/j.cplett.2025.141902","DOIUrl":"10.1016/j.cplett.2025.141902","url":null,"abstract":"<div><div>MgSO<sub>4</sub> has been of great interest for its antioxidant properties. Its ion pairs were capable of transforming the <sup><img></sup>OH radical (OH<sup>−</sup>) by a spin-electron transfer from SO<sub>4</sub><sup>2−</sup> to <sup><img></sup>OH besides the formation of a Mg<sup>2+</sup>…OH<sup>−</sup> bond. Molecular and natural orbital of conformations are explored to analyze the SOMO-HOMO inversion (SHI) behavior related to the spin-electron transfer mechanism. An orbital scheme for the spin-electron transfer and SHI is proposed. Natural orbitals showed the formation of a partial O-O bond in the sulfate that stabilized the SO<sub>4</sub><sup><img>−</sup> radical. The antioxidant capacity of MgSO<sub>4</sub> is explained by spin-electron delocalization of unpaired electron.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"863 ","pages":"Article 141902"},"PeriodicalIF":2.8,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143149167","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 : 2025-01-17DOI: 10.1016/j.cplett.2025.141880
Jia-jia Zhou , Feng Yang , Shuo Wang
Molecular orientation of thermal ensemble induced by resonant tailored multi-color laser fields is investigated theoretically. The reason for the decrease of degree of orientation with the increase of temperature can be explained intuitively from the sign pattern of the matrix of the time evolution operator corresponding to first-order Magnus expansion. The effect of laser parameters on the sign pattern is discussed, and the control methods for laser parameters are provided. Finally, different molecules are compared to investigate the effect of molecular parameters on the orientation of molecules when temperature is considered.
{"title":"Molecular orientation of thermal ensemble induced by resonant tailored multi-color fields","authors":"Jia-jia Zhou , Feng Yang , Shuo Wang","doi":"10.1016/j.cplett.2025.141880","DOIUrl":"10.1016/j.cplett.2025.141880","url":null,"abstract":"<div><div>Molecular orientation of thermal ensemble induced by resonant tailored multi-color laser fields is investigated theoretically. The reason for the decrease of degree of orientation with the increase of temperature can be explained intuitively from the sign pattern of the matrix of the time evolution operator corresponding to first-order Magnus expansion. The effect of laser parameters on the sign pattern is discussed, and the control methods for laser parameters are provided. Finally, different molecules are compared to investigate the effect of molecular parameters on the orientation of molecules when temperature is considered.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"863 ","pages":"Article 141880"},"PeriodicalIF":2.8,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143149181","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 : 2025-01-16DOI: 10.1016/j.cplett.2025.141897
Shivani Gohri, Jaya Madan, Rahul Pandey
This work utilized graded DJ-perovskite ((PeDA)(MA)n-1PbnI3n+1) solar cells (GDJPSC), whose bandgap can be changed by changing the number of inorganic layers(n). The power-law-graded absorber layer minimizes the transmission and thermalization losses, enhancing the absorption of the sun spectrum. Further, GDJPSC performance is analyzed, viz. thickness, bulk defect density, and interface defect densities. Thereafter, different machine learning (ML) algorithms are used to train and test the model, which helps predict the efficiency of GDJPSC by reducing the use of extensive resources and computational timings. Results reported that XGB performance is best among all the ML models with the means square error of 0 and R2 value of 0.99.
{"title":"Hybrid approach for simulating graded PeDA-DJ perovskite solar cells: SCAPS-1D and machine learning","authors":"Shivani Gohri, Jaya Madan, Rahul Pandey","doi":"10.1016/j.cplett.2025.141897","DOIUrl":"10.1016/j.cplett.2025.141897","url":null,"abstract":"<div><div>This work utilized graded DJ-perovskite ((PeDA)(MA)<sub>n-1</sub>Pb<sub>n</sub>I<sub>3n+1</sub>) solar cells (GDJPSC), whose bandgap can be changed by changing the number of inorganic layers(n). The power-law-graded absorber layer minimizes the transmission and thermalization losses, enhancing the absorption of the sun spectrum. Further, GDJPSC performance is analyzed, viz. thickness, bulk defect density, and interface defect densities. Thereafter, different machine learning (ML) algorithms are used to train and test the model, which helps predict the efficiency of GDJPSC by reducing the use of extensive resources and computational timings. Results reported that XGB performance is best among all the ML models with the means square error of 0 and R<sup>2</sup> value of 0.99.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"863 ","pages":"Article 141897"},"PeriodicalIF":2.8,"publicationDate":"2025-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143148306","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}
Mesoporous nanomaterials are considered advanced functional materials because of their large specific surface area and short charge transfer distance. Herein, CdS nanoparticles with a mesoporous structure (CdS MNPs) were prepared using an in situ templating method. CdS/Cd–Cys hybrid nanoparticles were converted to CdS MNPs through sulfidation. X-ray photoelectron spectroscopy data demonstrated that CdS MNPs were formed through anion exchange. Due to enhanced light absorption and a larger specific surface area, CdS MNPs exhibited a 2.6 times higher photocatalytic rate than CdS nanoparticles. The proposed strategy for the synthesis of CdS MNPs is helpful for fabricating sophisticated nanostructures.
{"title":"Mesoporous CdS nanoparticles: Synthesis and photocatalytic properties","authors":"Liwei Wang, Suli Wang, Ruirui Zheng, Huizhong Ma, Ming Meng, Honglei Yuan","doi":"10.1016/j.cplett.2025.141894","DOIUrl":"10.1016/j.cplett.2025.141894","url":null,"abstract":"<div><div>Mesoporous nanomaterials are considered advanced functional materials because of their large specific surface area and short charge transfer distance. Herein, CdS nanoparticles with a mesoporous structure (CdS MNPs) were prepared using an <em>in situ</em> templating method. CdS/Cd–Cys hybrid nanoparticles were converted to CdS MNPs through sulfidation. X-ray photoelectron spectroscopy data demonstrated that CdS MNPs were formed through anion exchange. Due to enhanced light absorption and a larger specific surface area, CdS MNPs exhibited a 2.6 times higher photocatalytic rate than CdS nanoparticles. The proposed strategy for the synthesis of CdS MNPs is helpful for fabricating sophisticated nanostructures.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"863 ","pages":"Article 141894"},"PeriodicalIF":2.8,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143147937","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 : 2025-01-15DOI: 10.1016/j.cplett.2025.141896
Mai.M. Khalaf , Mohamed Gouda , Manal F. Abou Taleb , Hany M. Abd El-Lateef
Push-pull dicyanomethylene-dihydrofuran (DCDHF) symmetrical fluorophores were synthesized via a Knoevenagel condensation reaction between the DCDHF skeleton and tertiary amine-comprising aromatic aldehyde. The absorbance spectra of the DCDHF chromophores displayed attractive extinction coefficients, which was affected by the arylvinyl bridge and donor amine moiety. The functional groups bonded to the tertiary amine affected the maximum absorption wavelength. The antibacterial efficiency of the synthesized DCDHF-based chromophores was studied. Compounds 15, 16, and 18 revealed sensible activities against Gram-positive and Gram-negative bacteria compared to Ampicillin as a standard reference. The binding connections to the (PDB:1LNZ) protein were studied by theoretical molecular docking stimulation.
{"title":"Antibacterial potential of dicyanomethylene-dihydrofuran-based fluorophores: In vitro evaluation and in silico molecular docking studies","authors":"Mai.M. Khalaf , Mohamed Gouda , Manal F. Abou Taleb , Hany M. Abd El-Lateef","doi":"10.1016/j.cplett.2025.141896","DOIUrl":"10.1016/j.cplett.2025.141896","url":null,"abstract":"<div><div>Push-pull dicyanomethylene-dihydrofuran (DCDHF) symmetrical fluorophores were synthesized <em>via</em> a Knoevenagel condensation reaction between the DCDHF skeleton and tertiary amine-comprising aromatic aldehyde. The absorbance spectra of the DCDHF chromophores displayed attractive extinction coefficients, which was affected by the arylvinyl bridge and donor amine moiety. The functional groups bonded to the tertiary amine affected the maximum absorption wavelength. The antibacterial efficiency of the synthesized DCDHF-based chromophores was studied. Compounds <strong>15</strong>, <strong>16</strong>, and <strong>18</strong> revealed sensible activities against Gram-positive and Gram-negative bacteria compared to Ampicillin as a standard reference. The binding connections to the (PDB:1LNZ) protein were studied by theoretical molecular docking stimulation.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"863 ","pages":"Article 141896"},"PeriodicalIF":2.8,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143147945","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 : 2025-01-12DOI: 10.1016/j.cplett.2025.141878
Bin Zhao , Tingting Liu , Pengtao Zou , Huaqiu Liang , Qinyi Shi , Xiao Yang , Chao Wang
Block copolymers have attracted extensive attention because they can self-assemble into various nano-sized structures. However, the hybrid structures self-assembled from AB-type block copolymers are very limited, wherein the same chemical composition can self-assemble into different geometric structures. Inspired by the theoretical prediction that A1B1A2B2 tetrablock copolymer can self-assemble into lamella-sphere (LS) structure, the A1B1A2(B2)m (m = 1, 2) copolymer was proposed to facilitate the formation of hybrid lamella-cylinder (LC) nanostructure in this paper. Through the calculation of self-consistent field theory, it has been demonstrated that A1B1A2(B2)2 is capable of self-assembly into hybrid LC structure, while the A1B1A2B2 does not exhibit the ability to form such structures.
{"title":"The hybrid lamella-cylinder structure self-assembled from AB-type multiblock copolymer","authors":"Bin Zhao , Tingting Liu , Pengtao Zou , Huaqiu Liang , Qinyi Shi , Xiao Yang , Chao Wang","doi":"10.1016/j.cplett.2025.141878","DOIUrl":"10.1016/j.cplett.2025.141878","url":null,"abstract":"<div><div>Block copolymers have attracted extensive attention because they can self-assemble into various nano-sized structures. However, the hybrid structures self-assembled from AB-type block copolymers are very limited, wherein the same chemical composition can self-assemble into different geometric structures. Inspired by the theoretical prediction that A<sub>1</sub>B<sub>1</sub>A<sub>2</sub>B<sub>2</sub> tetrablock copolymer can self-assemble into lamella-sphere (LS) structure, the A<sub>1</sub>B<sub>1</sub>A<sub>2</sub>(B<sub>2</sub>)<em><sub>m</sub></em> (<em>m</em> = 1, 2) copolymer was proposed to facilitate the formation of hybrid lamella-cylinder (LC) nanostructure in this paper. Through the calculation of self-consistent field theory, it has been demonstrated that A<sub>1</sub>B<sub>1</sub>A<sub>2</sub>(B<sub>2</sub>)<em><sub>2</sub></em> is capable of self-assembly into hybrid LC structure, while the A<sub>1</sub>B<sub>1</sub>A<sub>2</sub>B<sub>2</sub> does not exhibit the ability to form such structures.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"863 ","pages":"Article 141878"},"PeriodicalIF":2.8,"publicationDate":"2025-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143149166","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 : 2025-01-12DOI: 10.1016/j.cplett.2025.141875
Lei Wang , Lingling Wang , Yajie Zhang , Chaofan Sun , Zhanhua Huang
In recent years, free radicals have been identified as key contributors to various diseases, with UV irradiation significantly accelerating their proliferation. Consequently, the search for molecules with enhanced antiradical properties under photoexcitation has become urgent. Notably, we are pioneering the use of molecules with unique photoisomerization reactions to initiate a new chapter in the development of novel antioxidants. Herein, this study examines the influence of cis–trans isomerization induced by photoexcitation on the antioxidant properties of piceatannol and its derivatives. Using systematic quantum chemistry calculation methods, we assessed thermodynamic parameters, ionization potential, frontier molecular orbitals, and global descriptive parameters to simulate their antioxidant capabilities in the cis- and trans-forms at the S0 and S1 states. Thermodynamic analysis revealed that among the candidate molecules, the hydrogen atom transfer (HAT) mechanism is the most favorable reaction pathway. Thrillingly, we found that the photoexcitation can enhance the antioxidant activity of the studied molecules. Remarkably, in contrast to the S0 state, cis-structures exhibit superior antioxidant properties in the S1 state. On the whole, our findings would provide new insights and theoretical guidance for the development of antioxidant molecules.
{"title":"Influence of cis–trans isomerization induced by photoexcitation on the antioxidant properties of piceatannol and its derivatives","authors":"Lei Wang , Lingling Wang , Yajie Zhang , Chaofan Sun , Zhanhua Huang","doi":"10.1016/j.cplett.2025.141875","DOIUrl":"10.1016/j.cplett.2025.141875","url":null,"abstract":"<div><div>In recent years, free radicals have been identified as key contributors to various diseases, with UV irradiation significantly accelerating their proliferation. Consequently, the search for molecules with enhanced antiradical properties under photoexcitation has become urgent. Notably, we are pioneering the use of molecules with unique photoisomerization reactions to initiate a new chapter in the development of novel antioxidants. Herein, this study examines the influence of <em>cis–trans</em> isomerization induced by photoexcitation on the antioxidant properties of piceatannol and its derivatives. Using systematic quantum chemistry calculation methods, we assessed thermodynamic parameters, ionization potential, frontier molecular orbitals, and global descriptive parameters to simulate their antioxidant capabilities in the <em>cis</em>- and <em>trans</em>-forms at the S<sub>0</sub> and S<sub>1</sub> states. Thermodynamic analysis revealed that among the candidate molecules, the hydrogen atom transfer (HAT) mechanism is the most favorable reaction pathway. Thrillingly, we found that the photoexcitation can enhance the antioxidant activity of the studied molecules. Remarkably, in contrast to the S<sub>0</sub> state, <em>cis</em>-structures exhibit superior antioxidant properties in the S<sub>1</sub> state. On the whole, our findings would provide new insights and theoretical guidance for the development of antioxidant molecules.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"863 ","pages":"Article 141875"},"PeriodicalIF":2.8,"publicationDate":"2025-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143147947","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 : 2025-01-12DOI: 10.1016/j.cplett.2025.141879
Lei Cao , Lin Liu , Kaiyi Luo , Pingping Qian , Haowen Chen , Yixiao Deng , Lei Yang , Xiaoyong Wu , Jun Tang
Skutterudites (SKDs) are promising thermoelectric (TE) materials due to their cost-effectiveness and favorable electrical properties. However, their high thermal conductivity limits thermoelectric conversion efficiency. Herein, Y2O3 nanoparticles (NPs)-decorated n-type Yb0.3Co4Sb12 were prepared by spark plasma sintering (SPS). The heterointerfaces created by Y2O3 nanoparticles enhance charge carrier localization through O-Sb hybridization and O-Co bonding, which increases the Seebeck coefficient. Additionally, heterointerfaces scatter phonons, reducing thermal conductivity. Consequently, a figure of merit (ZT) value of ∼1.48 at 773 K and an average ZTave of ∼1.0 (293–823 K) were achieved in this work.
{"title":"Yttrium oxide decoration facilitated optimization of n-type skutterudites for enhanced thermoelectric performance","authors":"Lei Cao , Lin Liu , Kaiyi Luo , Pingping Qian , Haowen Chen , Yixiao Deng , Lei Yang , Xiaoyong Wu , Jun Tang","doi":"10.1016/j.cplett.2025.141879","DOIUrl":"10.1016/j.cplett.2025.141879","url":null,"abstract":"<div><div>Skutterudites (SKDs) are promising thermoelectric (TE) materials due to their cost-effectiveness and favorable electrical properties. However, their high thermal conductivity limits thermoelectric conversion efficiency. Herein, Y<sub>2</sub>O<sub>3</sub> nanoparticles (NPs)-decorated n-type Yb<sub>0.3</sub>Co<sub>4</sub>Sb<sub>12</sub> were prepared by spark plasma sintering (SPS). The heterointerfaces created by Y<sub>2</sub>O<sub>3</sub> nanoparticles enhance charge carrier localization through O-Sb hybridization and O-Co bonding, which increases the Seebeck coefficient. Additionally, heterointerfaces scatter phonons, reducing thermal conductivity. Consequently, a figure of merit (<em>ZT</em>) value of ∼1.48 at 773 K and an average <em>ZT</em><sub>ave</sub> of ∼1.0 (293–823 K) were achieved in this work.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"863 ","pages":"Article 141879"},"PeriodicalIF":2.8,"publicationDate":"2025-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143148307","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 : 2025-01-12DOI: 10.1016/j.cplett.2025.141881
Hang Zhao , Min Huang , Zhiming Shi , Kangxi Zhu , Xin He , Shoutai Li
SF6 used in gas-insulated switchgear (GIS) decomposes over time into harmful byproducts, necessitating real-time detection to ensure system safety. Density functional theory (DFT) was employed to study the gas-sensing properties of CuO-modified HfSSe monolayers towards SF6 decomposition gases (H2S, SO2, SOF2, SO2F2). Parameters such as adsorption energy, density of states (DOS), electron localization function (ELF), and recovery time were analyzed. The results reveal that CuO modification significantly enhances gas adsorption capacity. At room temperature, CuO–HfSSe exhibits rapid recovery times for SO2 (73 s) and SOF2 (3.24 s), demonstrating its potential as a resistive sensor for GIS fault detection.
{"title":"Density functional theory study of CuO-modified Janus HfSSe monolayer for adsorption and sensing of SF6 decomposition gases","authors":"Hang Zhao , Min Huang , Zhiming Shi , Kangxi Zhu , Xin He , Shoutai Li","doi":"10.1016/j.cplett.2025.141881","DOIUrl":"10.1016/j.cplett.2025.141881","url":null,"abstract":"<div><div>SF<sub>6</sub> used in gas-insulated switchgear (GIS) decomposes over time into harmful byproducts, necessitating real-time detection to ensure system safety. Density functional theory (DFT) was employed to study the gas-sensing properties of CuO-modified HfSSe monolayers towards SF<sub>6</sub> decomposition gases (H<sub>2</sub>S, SO<sub>2</sub>, SOF<sub>2</sub>, SO<sub>2</sub>F<sub>2</sub>). Parameters such as adsorption energy, density of states (DOS), electron localization function (ELF), and recovery time were analyzed. The results reveal that CuO modification significantly enhances gas adsorption capacity. At room temperature, CuO–HfSSe exhibits rapid recovery times for SO<sub>2</sub> (73 s) and SOF<sub>2</sub> (3.24 s), demonstrating its potential as a resistive sensor for GIS fault detection.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"863 ","pages":"Article 141881"},"PeriodicalIF":2.8,"publicationDate":"2025-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143147938","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 : 2025-01-11DOI: 10.1016/j.cplett.2025.141877
Sayani Bhowmick , Raina Das , Pubalee Sarmah , Bapan Saha
Density functional theory (DFT) calculations are performed to understand the adsorption of 5-fluorouracil (FU) and 6-mercaptopurine (MP) anticancer drugs on pristine and B, N and BN doped graphene. The interaction between drug molecules and pristine/doped graphene is found to be stable with gas phase adsorption energy within the range 12.99–21.86 kcalmol−1. Presence of dopant facilitates the adsorption of drug molecules irrespective of their nature. Solvent dielectric exerts remarkable impact on the adsorption energy. Adsorption of FU and MP on pristine/doped graphene is thermodynamically favourable and occurs via physisorption. The adsorption process is stabilized by simultaneous involvement of π-π, N − H-π and C − H-π interactions. QTAIM and NCI analyses have suggested the presence of van der Waal’s forces between pristine/doped graphene and drug molecules. Analysis of quantum molecular descriptor and pH effect revealed the suitability of pristine and most of the B and/or N-doped graphene to carry and release the chosen drug molecules.
{"title":"Understanding the adsorption of 5-Fluorouracil and 6-Mercaptopurine anticancer drugs on B/N/BN-Doped graphene","authors":"Sayani Bhowmick , Raina Das , Pubalee Sarmah , Bapan Saha","doi":"10.1016/j.cplett.2025.141877","DOIUrl":"10.1016/j.cplett.2025.141877","url":null,"abstract":"<div><div>Density functional theory (DFT) calculations are performed to understand the adsorption of 5-fluorouracil (FU) and 6-mercaptopurine (MP) anticancer drugs on pristine and B, N and BN doped graphene. The interaction between drug molecules and pristine/doped graphene is found to be stable with gas phase adsorption energy within the range 12.99–21.86 kcalmol<sup>−1</sup>. Presence of dopant facilitates the adsorption of drug molecules irrespective of their nature. Solvent dielectric exerts remarkable impact on the adsorption energy. Adsorption of FU and MP on pristine/doped graphene is thermodynamically favourable and occurs via physisorption. The adsorption process is stabilized by simultaneous involvement of π-π, N − H-π and C − H-π interactions. QTAIM and NCI analyses have suggested the presence of van der Waal’s forces between pristine/doped graphene and drug molecules. Analysis of quantum molecular descriptor and pH effect revealed the suitability of pristine and most of the B and/or N-doped graphene to carry and release the chosen drug molecules.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"863 ","pages":"Article 141877"},"PeriodicalIF":2.8,"publicationDate":"2025-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143147939","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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