The structural, optoelectronic, thermoelectric, and mechanical properties of KXCl₃ (X = Be, Ca) chloroperovskites were analyzed using ab initio DFT within WIEN2k. The FP-LAPW method ensured high computational accuracy, with WC-GGA for structural optimizations and mBJ for refined band gap calculations. The lattice constants of KBeCl₃ and KCaCl₃ are 4.61 Å and 5.32 Å, respectively. Both exhibit indirect band gaps of 3.93 eV (KBeCl₃) and 4.86 eV (KCaCl₃), making them suitable for optoelectronic applications. Elastic properties confirm mechanical stability and ductility, broadening their potential mechanical applications. Optical studies reveal strong absorption and favorable dielectric behavior, reinforcing their suitability for optoelectronic devices. Thermoelectric properties were evaluated using BoltzTraP, yielding ZT values of 0.68 (KBeCl₃) and 0.70 (KCaCl₃) at 300 K. These results suggest promising applications in cooling devices, temperature sensors, and energy harvesting systems.
{"title":"A DFT study of perovskite type halides KXCl3 (X = Be, Ca): Structural, electronic and mechanical properties.","authors":"Sonia Chebouki , Ouarda Nemiri , Faycal Oumelaz , Boudjaadar Djamel , Benredouane Rabab , Akila Boumaza , Hocine Meradji , Sebti Ghemid , Ashim Dutta , Imed Boukhris , Murefah Mana Al-Anazy","doi":"10.1016/j.cplett.2025.142038","DOIUrl":"10.1016/j.cplett.2025.142038","url":null,"abstract":"<div><div>The structural, optoelectronic, thermoelectric, and mechanical properties of KXCl₃ (X = Be, Ca) chloroperovskites were analyzed using ab initio DFT within WIEN2k. The FP-LAPW method ensured high computational accuracy, with WC-GGA for structural optimizations and mBJ for refined band gap calculations. The lattice constants of KBeCl₃ and KCaCl₃ are 4.61 Å and 5.32 Å, respectively. Both exhibit indirect band gaps of 3.93 eV (KBeCl₃) and 4.86 eV (KCaCl₃), making them suitable for optoelectronic applications. Elastic properties confirm mechanical stability and ductility, broadening their potential mechanical applications. Optical studies reveal strong absorption and favorable dielectric behavior, reinforcing their suitability for optoelectronic devices. Thermoelectric properties were evaluated using BoltzTraP, yielding ZT values of 0.68 (KBeCl₃) and 0.70 (KCaCl₃) at 300 K. These results suggest promising applications in cooling devices, temperature sensors, and energy harvesting systems.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142038"},"PeriodicalIF":2.8,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143592335","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 : 2025-03-08DOI: 10.1016/j.cplett.2025.142024
Yu Kay Law, Asia C. Sykes
Few studies have been conducted on how nuclear quantum effects affect biomolecular conformer distributions beyond those involving hydrogen atoms. In this work, we studied nuclear quantum effects associated with RNA dinucleotides. We showed that inclusion of nuclear quantum effects lead to a more heterogeneous distribution of conformers. Some backbone conformational populations particularly involving the exocyclic carbon–carbon bond are accessible only when nuclear quantum effects are included in simulations, along with a reduction in base stacking and a shift in sugar puckering. The inclusion of nuclear quantum effects improve agreement between simulated conformer distributions and NMR coupling constants.
{"title":"Nuclear quantum effects broaden conformer distributions of RNA dinucleotides","authors":"Yu Kay Law, Asia C. Sykes","doi":"10.1016/j.cplett.2025.142024","DOIUrl":"10.1016/j.cplett.2025.142024","url":null,"abstract":"<div><div>Few studies have been conducted on how nuclear quantum effects affect biomolecular conformer distributions beyond those involving hydrogen atoms. In this work, we studied nuclear quantum effects associated with RNA dinucleotides. We showed that inclusion of nuclear quantum effects lead to a more heterogeneous distribution of conformers. Some backbone conformational populations particularly involving the exocyclic carbon–carbon bond are accessible only when nuclear quantum effects are included in simulations, along with a reduction in base stacking and a shift in sugar puckering. The inclusion of nuclear quantum effects improve agreement between simulated conformer distributions and NMR coupling constants.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142024"},"PeriodicalIF":2.8,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620154","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 : 2025-03-07DOI: 10.1016/j.cplett.2025.142031
Zhaxi Suonan , Shuo Mi , Chang Li , Hanxiang Wu , Huiwen Xu , Zhihai Cheng , Fei Pang
In this work, we systematically investigated temperature and time of substrate pre-annealing on the growth of GeTe nanosheets by chemical vapor deposition. It was found that thermal annealing in air was a useful way to reduce the density of nucleation site. As a result, the lateral size of nanosheets increased from ∼5 μm to ∼30 μm by increasing the temperature of pre-annealing. Meanwhile, the increasement of pre-annealing time increased lateral size from ∼5 μm to ∼28 μm. Furthermore, α-GeTe nanosheets hold room-temperature ferroelectric properties. This provides an effective method to control the growth of 2D ferroelectric materials on mica.
{"title":"Control of nucleation density of 2D α-GeTe nanosheets with ferroelectric properties","authors":"Zhaxi Suonan , Shuo Mi , Chang Li , Hanxiang Wu , Huiwen Xu , Zhihai Cheng , Fei Pang","doi":"10.1016/j.cplett.2025.142031","DOIUrl":"10.1016/j.cplett.2025.142031","url":null,"abstract":"<div><div>In this work, we systematically investigated temperature and time of substrate pre-annealing on the growth of GeTe nanosheets by chemical vapor deposition. It was found that thermal annealing in air was a useful way to reduce the density of nucleation site. As a result, the lateral size of nanosheets increased from ∼5 μm to ∼30 μm by increasing the temperature of pre-annealing. Meanwhile, the increasement of pre-annealing time increased lateral size from ∼5 μm to ∼28 μm. Furthermore, α-GeTe nanosheets hold room-temperature ferroelectric properties. This provides an effective method to control the growth of 2D ferroelectric materials on mica.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142031"},"PeriodicalIF":2.8,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143611716","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 : 2025-03-05DOI: 10.1016/j.cplett.2025.142026
Xun Ge, Lei Zhang, Xiaoshuang Chen, Xiaohao Zhou
In this work, the structure, stability, and electronic properties of novel AlGeX (X = S, Se, Te) monolayers are investigated using first-principles calculations. Our calculations show that all AlGeX are stable and transition-allowed direct-gap semiconductors, with band gaps of AlGeS, AlGeSe, and AlGeTe calculated to be 0.838, 1.277, and 1.421 eV at the HSE06 + SOC level, respectively. The phenomenon that gaps of AlGeX compounds increase abnormally as chalcogen (X) becomes heavier is further analyzed by projected band structures and crystal orbital Hamilton population (COHP). This study suggests that AlGeX monolayers might be promising materials for future electronic and optoelectronic devices.
{"title":"Unique band trends in intrinsic direct-gap AlGeX (X = S, Se, Te) monolayers","authors":"Xun Ge, Lei Zhang, Xiaoshuang Chen, Xiaohao Zhou","doi":"10.1016/j.cplett.2025.142026","DOIUrl":"10.1016/j.cplett.2025.142026","url":null,"abstract":"<div><div>In this work, the structure, stability, and electronic properties of novel AlGeX (X = S, Se, Te) monolayers are investigated using first-principles calculations. Our calculations show that all AlGeX are stable and transition-allowed direct-gap semiconductors, with band gaps of AlGeS, AlGeSe, and AlGeTe calculated to be 0.838, 1.277, and 1.421 eV at the HSE06 + SOC level, respectively. The phenomenon that gaps of AlGeX compounds increase abnormally as chalcogen (X) becomes heavier is further analyzed by projected band structures and crystal orbital Hamilton population (COHP). This study suggests that AlGeX monolayers might be promising materials for future electronic and optoelectronic devices.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142026"},"PeriodicalIF":2.8,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143592336","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 : 2025-03-05DOI: 10.1016/j.cplett.2025.142029
Qunxi Wang , Yanhui Wu , Hui Zheng
This study explores a novel approach to fabricating FePt thick films through stepwise electrodeposition, optimized by appropriate deposition voltage and annealing temperature. By carefully controlling these parameters, the FePt films achieved a near-equiatomic composition. The coercivity (Hc) of the films exhibits a positive correlation with annealing temperature, reaching a peak value of 11,600 Oe at 900 °C, which is primarily attributed to the enhanced development of the L1₀-ordered FePt phase. Furthermore, the growth and recrystallization behavior of FePt thick films were studied using an innovative stepwise electrodeposition process combined with microwave pretreatment, which significantly improved the structural uniformity and magnetic properties of the films. After 11 h of stepwise electrodeposition, L1₀-FePt thick films with a thicknesses of 5.8 μm and an Hc of 9100 Oe were obtained. This work demonstrates that optimizing the deposition and annealing processes is an effective strategy for fabricating high-performance L1₀-FePt thick films via electrodeposition, broadening their potential applications in high-density magnetic storage, spintronic devices, and other advanced technologies.
{"title":"Stepwise electrodeposition of L1₀-FePt thick films optimized by appropriate deposition voltage and annealing temperature","authors":"Qunxi Wang , Yanhui Wu , Hui Zheng","doi":"10.1016/j.cplett.2025.142029","DOIUrl":"10.1016/j.cplett.2025.142029","url":null,"abstract":"<div><div>This study explores a novel approach to fabricating FePt thick films through stepwise electrodeposition, optimized by appropriate deposition voltage and annealing temperature. By carefully controlling these parameters, the FePt films achieved a near-equiatomic composition. The coercivity (<strong><em>H</em></strong>c) of the films exhibits a positive correlation with annealing temperature, reaching a peak value of 11,600 Oe at 900 °C, which is primarily attributed to the enhanced development of the L1₀-ordered FePt phase. Furthermore, the growth and recrystallization behavior of FePt thick films were studied using an innovative stepwise electrodeposition process combined with microwave pretreatment, which significantly improved the structural uniformity and magnetic properties of the films. After 11 h of stepwise electrodeposition, L1₀-FePt thick films with a thicknesses of 5.8 μm and an <strong><em>H</em></strong>c of 9100 Oe were obtained. This work demonstrates that optimizing the deposition and annealing processes is an effective strategy for fabricating high-performance L1₀-FePt thick films via electrodeposition, broadening their potential applications in high-density magnetic storage, spintronic devices, and other advanced technologies.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142029"},"PeriodicalIF":2.8,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143578809","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 : 2025-03-05DOI: 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}
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