Pub Date : 2025-03-05DOI: 10.1016/j.cplett.2025.142030
Amir Karton
The total atomization energy (TAE) is the most challenging thermochemical property for benchmarking density functional theory (DFT). We obtain the TAEs of 3366 molecules consisting of up to eight non‑hydrogen atoms from the GDB-9 database at the CCSD(T)/CBS level using the high-level W1-F12 theory. This represents the largest and most diverse database of TAEs with confident sub-chemical accuracy for organic molecules. This database is used to assess the performance of 32 DFT functionals. The best-performing method from each rung of Jacob's Ladder is (mean-absolute-deviation in parentheses): pure-GGA B97-D (10.0), meta-GGA B97M-V (2.9), hybrid-GGA CAM-B3LYP-D4 (4.0), and hybrid-meta-GGA M06-2X (1.8 kcal mol−1).
{"title":"A highly diverse and dccurate database of 3366 total atomization energies calculated at the CCSD(T)/CBS level by means of W1-F12 theory","authors":"Amir Karton","doi":"10.1016/j.cplett.2025.142030","DOIUrl":"10.1016/j.cplett.2025.142030","url":null,"abstract":"<div><div>The total atomization energy (TAE) is the most challenging thermochemical property for benchmarking density functional theory (DFT). We obtain the TAEs of 3366 molecules consisting of up to eight non‑hydrogen atoms from the GDB-9 database at the CCSD(T)/CBS level using the high-level W1-F12 theory. This represents the largest and most diverse database of TAEs with confident sub-chemical accuracy for organic molecules. This database is used to assess the performance of 32 DFT functionals. The best-performing method from each rung of Jacob's Ladder is (mean-absolute-deviation in parentheses): pure-GGA B97-D (10.0), meta-GGA B97M-V (2.9), hybrid-GGA CAM-B3LYP-D4 (4.0), and hybrid-meta-GGA M06-2X (1.8 kcal mol<sup>−1</sup>).</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142030"},"PeriodicalIF":2.8,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143611718","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 : 2025-03-04DOI: 10.1016/j.cplett.2025.142032
Zhonghai Lin , Ruiyang Zeng , Pingjian Wang , Mengdi Liu , Min Liu , Zhuo Chen , Hangwen Qu , Huitian Du , Zhuhui Qiao
Dion-Jacobson phase halide perovskites have attracted significant attention due to their excellent chemical stability and charge transport properties. As the asymmetry of the organic ligands increases (PDA-DMPD-N-MPDA), the band gap gradually widens. Density of states analysis indicates that this widening is primarily attributed to the contribution from [PbI6]4− octahedra. The excitons are located near the conduction band minimum (CBM) and the valence band maximum (VBM), with binding energy increasing with ligand chain length, following the trend: PDAPbI4 (0.048 eV)-DMPDPbI4 (0.259 eV)-N-MPDAPbI4 (0.273 eV). The absorption spectra show that the perovskites with asymmetric ligands exhibit stronger absorption in the visible region.
{"title":"Impact of symmetry and chain length on the excitonic, electronic, and optical characteristics of Dion-Jacobson phase perovskites","authors":"Zhonghai Lin , Ruiyang Zeng , Pingjian Wang , Mengdi Liu , Min Liu , Zhuo Chen , Hangwen Qu , Huitian Du , Zhuhui Qiao","doi":"10.1016/j.cplett.2025.142032","DOIUrl":"10.1016/j.cplett.2025.142032","url":null,"abstract":"<div><div>Dion-Jacobson phase halide perovskites have attracted significant attention due to their excellent chemical stability and charge transport properties. As the asymmetry of the organic ligands increases (PDA-DMPD-N-MPDA), the band gap gradually widens. Density of states analysis indicates that this widening is primarily attributed to the contribution from [PbI<sub>6</sub>]<sup>4−</sup> octahedra. The excitons are located near the conduction band minimum (CBM) and the valence band maximum (VBM), with binding energy increasing with ligand chain length, following the trend: PDAPbI<sub>4</sub> (0.048 eV)-DMPDPbI<sub>4</sub> (0.259 eV)-N-MPDAPbI<sub>4</sub> (0.273 eV). The absorption spectra show that the perovskites with asymmetric ligands exhibit stronger absorption in the visible region.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142032"},"PeriodicalIF":2.8,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600848","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 : 2025-03-01DOI: 10.1016/j.cplett.2025.142020
Hoang Van Ngoc, Huynh Thi Phuong Thuy
This study explores the adsorption behavior of NO, CO, and CO2 gases on two-dimensional Ni-doped ZnO (NiZnO) monolayers using density functional theory (DFT) and the VASP framework. The pristine NiZnO monolayer exhibits semi-metallic behavior and retains a planar, graphene-like structure post-adsorption, while adsorption induces metallicity. Magnetic analysis shows a quenching of the total magnetic moment in the CO2-adsorbed structure. Optical studies reveal strong absorption in the near-UV region, with significant electron-hole density generation. These findings highlight the potential of NiZnO monolayers for nanoscale gas sensing and optoelectronic applications.
{"title":"Study of NO, CO, and CO2 gas adsorption on Ni-doped ZnO monolayers for sensing applications","authors":"Hoang Van Ngoc, Huynh Thi Phuong Thuy","doi":"10.1016/j.cplett.2025.142020","DOIUrl":"10.1016/j.cplett.2025.142020","url":null,"abstract":"<div><div>This study explores the adsorption behavior of NO, CO, and CO<sub>2</sub> gases on two-dimensional Ni-doped ZnO (NiZnO) monolayers using density functional theory (DFT) and the VASP framework. The pristine NiZnO monolayer exhibits semi-metallic behavior and retains a planar, graphene-like structure post-adsorption, while adsorption induces metallicity. Magnetic analysis shows a quenching of the total magnetic moment in the CO<sub>2</sub>-adsorbed structure. Optical studies reveal strong absorption in the near-UV region, with significant electron-hole density generation. These findings highlight the potential of NiZnO monolayers for nanoscale gas sensing and optoelectronic applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142020"},"PeriodicalIF":2.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143552027","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 : 2025-03-01DOI: 10.1016/j.cplett.2025.141988
Junhui Yang , Chong Li , Jida Zhang , Sheng Li , Rongfeng Sun , Yanlei Shang
Current work presents a theoretical investigation on the reaction kinetics of CHNO and H/CH radicals. The potential energy surfaces are determined at the DLPNO-CCSD(T)/CBS(T-Q)//M08-HX/ma-TZVP level of theory. The advanced MS-CVT/SCT method is used to compute the rate constants of important channels, while the pressure effect on the effective rate constants is also explored using the RRKM/ME method. Kinetic calculations suggest that the radical addition to the N atom is nearly exclusive and dominates the reactions CHNO + H/CH. Besides the major bimolecular products CH and HNO, more attention should be paid to the combustion chemistry subset of stable adduct intermediates.
{"title":"Theoretical study on reaction kinetics of CH3NO and H/CH3 radicals","authors":"Junhui Yang , Chong Li , Jida Zhang , Sheng Li , Rongfeng Sun , Yanlei Shang","doi":"10.1016/j.cplett.2025.141988","DOIUrl":"10.1016/j.cplett.2025.141988","url":null,"abstract":"<div><div>Current work presents a theoretical investigation on the reaction kinetics of CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>NO and H/CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> radicals. The potential energy surfaces are determined at the DLPNO-CCSD(T)/CBS(T-Q)//M08-HX/ma-TZVP level of theory. The advanced MS-CVT/SCT method is used to compute the rate constants of important channels, while the pressure effect on the effective rate constants is also explored using the RRKM/ME method. Kinetic calculations suggest that the radical addition to the N atom is nearly exclusive and dominates the reactions CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>NO + H/CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>. Besides the major bimolecular products CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> and HNO, more attention should be paid to the combustion chemistry subset of stable adduct intermediates.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 141988"},"PeriodicalIF":2.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529752","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}
In the present work, given the significant influence of substituents on molecular characteristics, we focus on investigating the excited state dynamics of 2,2′-bipyridyl-3,3′-diol-5,5′-dicarboxylic acid (BPOH-COOH) derivatives. All theoretical calculations are primarily carried out using DFT and TDDFT methods. In this study, we explicitly prove that the influence of -COOR substituent with different group IA elements on the ESIPT process of BPOH system. Furthermore, we investigate excited-state double proton transfer (ESDPT) process of BPOH via analysis about our constructed S1-state potential energy surface (PES) and demonstrate the alkali-regulated stepwise ESDPT mechanism for BPOH system.
{"title":"Computational investigation about photo-induced hydrogen bonding interactions and excited state double proton transfer behaviors for alkali substituted BPOH compounds","authors":"Zibo Shen , Chang Liu , Yuanyuan Zhou , Jinfeng Zhao , Jiahe Chen","doi":"10.1016/j.cplett.2025.142021","DOIUrl":"10.1016/j.cplett.2025.142021","url":null,"abstract":"<div><div>In the present work, given the significant influence of substituents on molecular characteristics, we focus on investigating the excited state dynamics of 2,2′-bipyridyl-3,3′-diol-5,5′-dicarboxylic acid (BPOH-COOH) derivatives. All theoretical calculations are primarily carried out using DFT and TDDFT methods. In this study, we explicitly prove that the influence of -COOR substituent with different group IA elements on the ESIPT process of BPOH system. Furthermore, we investigate excited-state double proton transfer (ESDPT) process of BPOH via analysis about our constructed S<sub>1</sub>-state potential energy surface (PES) and demonstrate the alkali-regulated stepwise ESDPT mechanism for BPOH system.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142021"},"PeriodicalIF":2.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143552028","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 : 2025-03-01DOI: 10.1016/j.cplett.2025.142025
Sheng Qin, Jiangping Wu, Ruipeng Zheng, Xiaobin Du, Qiyan Zhang
The vapour phase reactions of perfluoro(3-isopropyl-4-methyl-2-pentene) (T2) and perfluoro(2,4-dimethyl-3-ethyl-2-pentene) (T3) with OH were investigated at 272 and 298 K by the relative rate method. The rate constants for the reaction of T2 and T3 with OH were measured to be 8.56 × 10−15 and 1.19 × 10−15 cm3molecule- 1s- 1 at 298 K, respectively. The atmospheric lifetimes of T2 and T3 were estimated to be 4.7 and 39 years, while their radiative efficiency was determined to be 0.658 and 0.747 Wm−2 ppb−1, respectively. The 100-year global warming potentials of T2 and T3 were estimated to be 430 and 3800, respectively.
{"title":"Global warming potentials of two C9-perfluoroalkenes","authors":"Sheng Qin, Jiangping Wu, Ruipeng Zheng, Xiaobin Du, Qiyan Zhang","doi":"10.1016/j.cplett.2025.142025","DOIUrl":"10.1016/j.cplett.2025.142025","url":null,"abstract":"<div><div>The vapour phase reactions of perfluoro(3-isopropyl-4-methyl-2-pentene) (T2) and perfluoro(2,4-dimethyl-3-ethyl-2-pentene) (T3) with OH were investigated at 272 and 298 K by the relative rate method. The rate constants for the reaction of T2 and T3 with OH were measured to be 8.56 × 10<sup>−15</sup> and 1.19 × 10<sup>−15</sup> cm<sup>3</sup>molecule<sup>- 1</sup>s<sup>- 1</sup> at 298 K, respectively. The atmospheric lifetimes of T2 and T3 were estimated to be 4.7 and 39 years, while their radiative efficiency was determined to be 0.658 and 0.747 Wm<sup>−2</sup> ppb<sup>−1</sup>, respectively. The 100-year global warming potentials of T2 and T3 were estimated to be 430 and 3800, respectively.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142025"},"PeriodicalIF":2.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143562600","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 : 2025-02-28DOI: 10.1016/j.cplett.2025.141957
Alexandra A. Timralieva , Natalia A. Chumakova , Alexander V. Fionov , Elizaveta A. Konstantinova , Ruslan B. Zaripov , Maxim A. Demekhin , Maxim E. Radchenko , Alexander S. Novikov , Sergey O. Travin , Alexander I. Kokorin , Ekaterina V. Skorb
Supramolecular system of native barbituric acid and its 1,3-dimethyl derivative with melamine was studied using continuous-wave Q-band EPR spectroscopy. For separation of EPR signals, a special mathematical method was developed and applied. One axial symmetry signal and three singlet signals were detected and interpreted as belonging to superoxide radical and C-centered radicals, correspondingly. Radical activity of the system and predominance of specific radical centers were found to depend on compounds ratio, pH and light irradiation as well as samples storage time and oxygen presence. Quantum chemical calculations were performed to propose the localization of C-centered radicals in both supramolecular systems.
{"title":"Barbituric acid derivative supramolecular assembly as a matrix for oxygen-sensitive photodriven formation of superoxide and carbon-centered radicals","authors":"Alexandra A. Timralieva , Natalia A. Chumakova , Alexander V. Fionov , Elizaveta A. Konstantinova , Ruslan B. Zaripov , Maxim A. Demekhin , Maxim E. Radchenko , Alexander S. Novikov , Sergey O. Travin , Alexander I. Kokorin , Ekaterina V. Skorb","doi":"10.1016/j.cplett.2025.141957","DOIUrl":"10.1016/j.cplett.2025.141957","url":null,"abstract":"<div><div>Supramolecular system of native barbituric acid and its 1,3-dimethyl derivative with melamine was studied using continuous-wave Q-band EPR spectroscopy. For separation of EPR signals, a special mathematical method was developed and applied. One axial symmetry signal and three singlet signals were detected and interpreted as belonging to superoxide radical and C-centered radicals, correspondingly. Radical activity of the system and predominance of specific radical centers were found to depend on compounds ratio, pH and light irradiation as well as samples storage time and oxygen presence. Quantum chemical calculations were performed to propose the localization of C-centered radicals in both supramolecular systems.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 141957"},"PeriodicalIF":2.8,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143578810","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 : 2025-02-27DOI: 10.1016/j.cplett.2025.142002
Manxi Leng , Pengyan Xue , Xin Chen
The hydrogen evolution reaction (HER) is endurable approach to deriving hydrogen from water. Inspired by the synergistic effect of alloy, the density functional theory is applied to investigate the HER activity on Pt-Sb alloy. Based on our calculations, the surface energy values of all surfaces are lower than that of Pt(111), indicating their stability. The Gibbs free energy of *H of PtSb(012) and PtSb2(110) is −0.01 and −0.03 eV, exhibiting excellent performance. The water dissociation barrier of PtSb2(111) is 0.79 eV, which is superior to Pt(111) with 1.22 eV. Our work hopes to provide information for HER binary alloy catalyst.
{"title":"Exploration of the catalytic potential of platinum‑antimony (Pt-Sb) bimetallic catalyst for hydrogen evolution reaction: Insights gained from density functional theory","authors":"Manxi Leng , Pengyan Xue , Xin Chen","doi":"10.1016/j.cplett.2025.142002","DOIUrl":"10.1016/j.cplett.2025.142002","url":null,"abstract":"<div><div>The hydrogen evolution reaction (HER) is endurable approach to deriving hydrogen from water. Inspired by the synergistic effect of alloy, the density functional theory is applied to investigate the HER activity on Pt-Sb alloy. Based on our calculations, the surface energy values of all surfaces are lower than that of Pt(111), indicating their stability. The Gibbs free energy of *H of PtSb(012) and PtSb<sub>2</sub>(110) is −0.01 and −0.03 eV, exhibiting excellent performance. The water dissociation barrier of PtSb<sub>2</sub>(111) is 0.79 eV, which is superior to Pt(111) with 1.22 eV. Our work hopes to provide information for HER binary alloy catalyst.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"867 ","pages":"Article 142002"},"PeriodicalIF":2.8,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143549468","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}
Peroxynitric acid (PNA), a reactive nitrogen species, has attracted attention in the life science fields due to its unique properties such as bactericidal activity and safety. Herein, we demonstrated for the first time that PNA reduced β-sheet of insulin amyloids without changing their fibrillar morphology, and reduced their toxicity. It was also reported firstly that dark-field microscope can be used to observe amyloids. This finding may provide a chemical and physical basis to the development of new treatments using PNA for amyloid-related diseases.
{"title":"Peroxynitric acid decreases β-sheet and cytotoxicity of insulin amyloid","authors":"Yuito Murakami , Takahiro Watanabe , Satoshi Ikawa , Katsuhisa Kitano , Tamotsu Zako","doi":"10.1016/j.cplett.2025.142001","DOIUrl":"10.1016/j.cplett.2025.142001","url":null,"abstract":"<div><div>Peroxynitric acid (PNA), a reactive nitrogen species, has attracted attention in the life science fields due to its unique properties such as bactericidal activity and safety. Herein, we demonstrated for the first time that PNA reduced β-sheet of insulin amyloids without changing their fibrillar morphology, and reduced their toxicity. It was also reported firstly that dark-field microscope can be used to observe amyloids. This finding may provide a chemical and physical basis to the development of new treatments using PNA for amyloid-related diseases.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142001"},"PeriodicalIF":2.8,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143578808","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 : 2025-02-27DOI: 10.1016/j.cplett.2025.141986
Yijun Zhou , Linxue Zheng , Peng Wang , Guangyue Li
This work presents a comprehensive theoretical investigation into the fluorescence sensing mechanism of a reported fluorescent probe for the detection of Hg2+ cations (SAA, 2023, 291, 122,379). Utilizing TDDFT calculations, we elucidate the excited-state structures that underpin the probe's high selectivity and sensitivity towards Hg2+. The electronic transitions are analyzed through frontier molecular orbital theory. The fluorescence intensity enhancement is attributed to the inhibition of PET in the presence of Hg2+, leading to a local-excited state that facilitates fluorescence emission. The probe's selectivity is conformed to be due to polarization of Hg2+ and high binding energies.
{"title":"Theoretical study on a PET-inhibiting fluorescent probe for Hg2+ cation: A TDDFT approach","authors":"Yijun Zhou , Linxue Zheng , Peng Wang , Guangyue Li","doi":"10.1016/j.cplett.2025.141986","DOIUrl":"10.1016/j.cplett.2025.141986","url":null,"abstract":"<div><div>This work presents a comprehensive theoretical investigation into the fluorescence sensing mechanism of a reported fluorescent probe for the detection of Hg<sup>2+</sup> cations (SAA, 2023, 291, 122,379). Utilizing TDDFT calculations, we elucidate the excited-state structures that underpin the probe's high selectivity and sensitivity towards Hg<sup>2+</sup>. The electronic transitions are analyzed through frontier molecular orbital theory. The fluorescence intensity enhancement is attributed to the inhibition of PET in the presence of Hg<sup>2+</sup>, leading to a local-excited state that facilitates fluorescence emission. The probe's selectivity is conformed to be due to polarization of Hg<sup>2+</sup> and high binding energies.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"867 ","pages":"Article 141986"},"PeriodicalIF":2.8,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143534149","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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