Pub Date : 2026-03-01Epub Date: 2026-01-01DOI: 10.1016/j.cplett.2025.142629
Huimin Yang , Honghui Guo , Yuang Yang , Xiaomin Yin , Yuyu Pan , Li Fan , Bing Yang
In the OLED field, HLCT luminescent materials have become a research focus due to their high exciton utilization achieved through high-energy-level hot exciton RISC. This study first explored the optoelectronic properties of three D-A-D type HLCT molecules, followed by the design of four novel molecules and their optoelectronic performance analysis via multiscale calculations. The findings reveal that: Nz centers ensure the T1-T2 gap，thiophene bridges enhance fluorescence, extended π-skeletons promote aggregation-induced emission These insights provide innovative design strategies for highly efficient red HLCT materials.
{"title":"Theoretical study on molecular design and optoelectronic properties of HLCT states based on naphthalenebis[2,3-d]thiadiazole emission centers","authors":"Huimin Yang , Honghui Guo , Yuang Yang , Xiaomin Yin , Yuyu Pan , Li Fan , Bing Yang","doi":"10.1016/j.cplett.2025.142629","DOIUrl":"10.1016/j.cplett.2025.142629","url":null,"abstract":"<div><div>In the OLED field, HLCT luminescent materials have become a research focus due to their high exciton utilization achieved through high-energy-level hot exciton RISC. This study first explored the optoelectronic properties of three D-A-D type HLCT molecules, followed by the design of four novel molecules and their optoelectronic performance analysis via multiscale calculations. The findings reveal that: Nz centers ensure the T<sub>1</sub>-T<sub>2</sub> gap，thiophene bridges enhance fluorescence, extended π-skeletons promote aggregation-induced emission These insights provide innovative design strategies for highly efficient red HLCT materials.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142629"},"PeriodicalIF":3.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940134","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 : 2026-03-01Epub Date: 2025-12-24DOI: 10.1016/j.cplett.2025.142617
Pengfei Qin , Jiayuan Wang , Liu Yang , Shuaiwei Fan
Transparent conducting materials (TCMs) are critical in optoelectronics. The visible light transparency and p-type electrical conductivity for ZnS are studied. Visible light transmittance is 80 % at 100.0 nm thickness. P-type electrical conductivity is 1.60 S/cm with the hole density 5.34 × 1017 cm−3 induced by thermodynamic equilibrium (TE) method. Nonequilibrium schemes enhance p-type electrical conductivity to 121 S/cm at 5.34 × 1019 cm−3. Group IA atoms substituting Zn are shallow p-type defects, LiS2, NaS2, K2S and RbS3 are ideal dopants sources. Fermi level pinning implies only KZn is fabricated with TE scheme, with the minimum formation energy of 2.33 eV.
{"title":"Hybrid functionals evaluate the visible light transparency and p-type electrical conductivity of group IA atoms doped ZnS","authors":"Pengfei Qin , Jiayuan Wang , Liu Yang , Shuaiwei Fan","doi":"10.1016/j.cplett.2025.142617","DOIUrl":"10.1016/j.cplett.2025.142617","url":null,"abstract":"<div><div>Transparent conducting materials (TCMs) are critical in optoelectronics. The visible light transparency and p-type electrical conductivity for ZnS are studied. Visible light transmittance is 80 % at 100.0 nm thickness. P-type electrical conductivity is 1.60 S/cm with the hole density 5.34 × 10<sup>17</sup> cm<sup>−3</sup> induced by thermodynamic equilibrium (TE) method. Nonequilibrium schemes enhance p-type electrical conductivity to 121 S/cm at 5.34 × 10<sup>19</sup> cm<sup>−3</sup>. Group IA atoms substituting Zn are shallow p-type defects, LiS<sub>2</sub>, NaS<sub>2</sub>, K<sub>2</sub>S and RbS<sub>3</sub> are ideal dopants sources. Fermi level pinning implies only K<sub>Zn</sub> is fabricated with TE scheme, with the minimum formation energy of 2.33 eV.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142617"},"PeriodicalIF":3.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940203","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 development of efficient, cost-effective adsorbents for cadmium remediation is imperative for environmental protection and public health. In this study, CaMg(Fe)-layered double hydroxides (CMF) were successfully synthesized via a co-precipitation method and subsequently utilized for the effective removal of Cd(II) from aqueous solutions. Structural characterization revealed that CMF-4 with optimal iron loading (n Fe3+: n(Ca2+ + Mg2+ + Fe3+) = 0.20) possessed well-ordered lamellar structures with enhanced active site accessibility. The material exhibited excellent pH adaptability (2–6), where interlayer cation release facilitated Cd(II) uptake through ion exchange and surface complexation. CMF-4 achieved a maximum Langmuir adsorption capacity of 214.31 mg/g at 25 °C (pH 4), with XPS analysis confirming Cd(II) immobilization as stable Cd(OH)₂ and CdCO₃ species. Notably, the adsorbent showed multifunctional capabilities, effectively removing PO₄3− (122 mg/g), Pb(II) (923 mg/g), Zn(II) (222 mg/g), and Cu(II) (372 mg/g). Regeneration studies demonstrated excellent reusability, highlighting CMF-LDHs' potential for practical wastewater treatment applications. Overall, CMF-4 is a highly effective Cd(II) adsorbent, and our findings provide fundamental insights into LDH-based heavy metal remediation while offering a sustainable solution for water purification.
{"title":"CaMgFe-layered double hydroxide with optimal iron loading for high-efficiency cadmium removal: Mechanisms, multifunctionality, and regenerability","authors":"Zhou Zhang , Xilin Chai , Yubing Duan , Haiying Wei , Hongyan Zhong , Yaozong Chen , Zhihui Yang , Runhua Chen","doi":"10.1016/j.cplett.2026.142634","DOIUrl":"10.1016/j.cplett.2026.142634","url":null,"abstract":"<div><div>The development of efficient, cost-effective adsorbents for cadmium remediation is imperative for environmental protection and public health. In this study, CaMg(Fe)-layered double hydroxides (CMF) were successfully synthesized via a co-precipitation method and subsequently utilized for the effective removal of Cd(II) from aqueous solutions. Structural characterization revealed that CMF-4 with optimal iron loading (n Fe<sup>3+</sup>: n(Ca<sup>2+</sup> + Mg<sup>2+</sup> + Fe<sup>3+</sup>) = 0.20) possessed well-ordered lamellar structures with enhanced active site accessibility. The material exhibited excellent pH adaptability (2–6), where interlayer cation release facilitated Cd(II) uptake through ion exchange and surface complexation. CMF-4 achieved a maximum Langmuir adsorption capacity of 214.31 mg/g at 25 °C (pH 4), with XPS analysis confirming Cd(II) immobilization as stable Cd(OH)₂ and CdCO₃ species. Notably, the adsorbent showed multifunctional capabilities, effectively removing PO₄<sup>3−</sup> (122 mg/g), Pb(II) (923 mg/g), Zn(II) (222 mg/g), and Cu(II) (372 mg/g). Regeneration studies demonstrated excellent reusability, highlighting CMF-LDHs' potential for practical wastewater treatment applications. Overall, CMF-4 is a highly effective Cd(II) adsorbent, and our findings provide fundamental insights into LDH-based heavy metal remediation while offering a sustainable solution for water purification.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142634"},"PeriodicalIF":3.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940228","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 : 2026-03-01Epub Date: 2026-01-13DOI: 10.1016/j.cplett.2026.142652
Sunil Nath , Himanshu Chandola
Understanding how molecular motors transduce energy is central to all living systems and is a fundamentally important area in biology and physical chemistry. However, the complex problems in unraveling their working mechanism have proved extremely challenging, given their molecular size (nm, with molecular mass up to a million daltons), timescale (fs to ms), and changes in multiple interactions and dynamics during their mechanochemical cycle. For systems that have a solid-state physical nature, i.e. where the machines are mechanical, it is suggested that engineering-based computational approaches afford simplification that make them amenable to physical analysis. In this spirit, Engineering Molecular Dynamics (EMD) simulations were performed on bovine mitochondrial F1 – ATPase, nature's smallest rotary motor. The bottom residues of the γ subunit interacting with the polar loop of the c subunits of FO were rotated counterclockwise as well as clockwise. The simulations verify previous proposals that the γ subunit of ATP synthase behaves in a torsional manner, and hence the top of γ does not move smoothly but rather rotates differentially with respect to the bottom. The torsional strain patterns in the central γ-shaft/rotor on counterclockwise rotation when viewed from F1 are visualized as a function of angle and time. Upon clockwise rotation of the bottom of the γ subunit when viewed from the F1 side, uncoiling of the left-handed coiled coil of γ was observed, indicating that ATP synthesis cannot occur when γ is rotated in the clockwise sense. The results have implications for molecular mechanisms of ATP synthesis. The work also offers a coarse-grained approach for simulation of mechanochemical processes that achieves a reduction in the degrees of freedom by focusing on the dynamical mechanical response and behavior of the biological system. Some potential applications in nanotechnology-based design of intrinsically nonequilibrium protein mechanochemical devices are discussed.
{"title":"EMD simulations for visualization of torsional strain dynamics in the γ subunit of ATP synthase","authors":"Sunil Nath , Himanshu Chandola","doi":"10.1016/j.cplett.2026.142652","DOIUrl":"10.1016/j.cplett.2026.142652","url":null,"abstract":"<div><div>Understanding how molecular motors transduce energy is central to all living systems and is a fundamentally important area in biology and physical chemistry. However, the complex problems in unraveling their working mechanism have proved extremely challenging, given their molecular size (nm, with molecular mass up to a million daltons), timescale (fs to ms), and changes in multiple interactions and dynamics during their mechanochemical cycle. For systems that have a solid-state physical nature, i.e. where the machines are mechanical, it is suggested that engineering-based computational approaches afford simplification that make them amenable to physical analysis. In this spirit, Engineering Molecular Dynamics (EMD) simulations were performed on bovine mitochondrial F<sub>1</sub> – ATPase, nature's smallest rotary motor. The bottom residues of the γ subunit interacting with the polar loop of the c subunits of F<sub>O</sub> were rotated counterclockwise as well as clockwise. The simulations verify previous proposals that the γ subunit of ATP synthase behaves in a torsional manner, and hence the top of γ does not move smoothly but rather rotates differentially with respect to the bottom. The torsional strain patterns in the central γ-shaft/rotor on counterclockwise rotation when viewed from F<sub>1</sub> are visualized as a function of angle and time. Upon clockwise rotation of the bottom of the γ subunit when viewed from the F<sub>1</sub> side, uncoiling of the left-handed coiled coil of γ was observed, indicating that ATP synthesis cannot occur when γ is rotated in the clockwise sense. The results have implications for molecular mechanisms of ATP synthesis. The work also offers a coarse-grained approach for simulation of mechanochemical processes that achieves a reduction in the degrees of freedom by focusing on the dynamical <em>mechanical</em> response and behavior of the biological system. Some potential applications in nanotechnology-based design of intrinsically nonequilibrium protein mechanochemical devices are discussed.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142652"},"PeriodicalIF":3.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034836","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 : 2026-03-01Epub Date: 2026-01-05DOI: 10.1016/j.cplett.2026.142637
Xin Sun, Xu Guo, Lei Wang, Yamei Zhang, Songtao Dong
Electrochemical analysis indicates that when the current density is 1 A·g−1, the specific capacitance of the La0.85Ca0.15FeO3 electrode reaches 451 F/g. This specific value is 2.7 times greater than the specific capacitance of the undoped LaFeO3 electrode. Furthermore, when the power density reaches 1000 W·kg−1, the energy density of the symmetrical supercapacitor prepared with La0.85Ca0.15FeO3 reaches 23 Wh·kg−1. In addition, it also features excellent cycling stability. After 6000 charge and discharge cycles, it still maintains 95 % of the starting capacitance. This study introduces an effective doping engineering method, aiming to promote the development of electrode materials for energy storage applications.
{"title":"Performance regulation and mechanism analysis of LaFeO3 nanostructured electrode materials supercapacitors based on doping engineering","authors":"Xin Sun, Xu Guo, Lei Wang, Yamei Zhang, Songtao Dong","doi":"10.1016/j.cplett.2026.142637","DOIUrl":"10.1016/j.cplett.2026.142637","url":null,"abstract":"<div><div>Electrochemical analysis indicates that when the current density is 1 A·g<sup>−1</sup>, the specific capacitance of the La<sub>0.85</sub>Ca<sub>0.15</sub>FeO<sub>3</sub> electrode reaches 451 F/g. This specific value is 2.7 times greater than the specific capacitance of the undoped LaFeO<sub>3</sub> electrode. Furthermore, when the power density reaches 1000 W·kg<sup>−1</sup>, the energy density of the symmetrical supercapacitor prepared with La<sub>0.85</sub>Ca<sub>0.15</sub>FeO<sub>3</sub> reaches 23 Wh·kg<sup>−1</sup>. In addition, it also features excellent cycling stability. After 6000 charge and discharge cycles, it still maintains 95 % of the starting capacitance. This study introduces an effective doping engineering method, aiming to promote the development of electrode materials for energy storage applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142637"},"PeriodicalIF":3.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940201","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 : 2026-03-01Epub Date: 2026-01-02DOI: 10.1016/j.cplett.2025.142633
Jiahong Liu, Tao Yuan, Jinhong Zhang, Yifan Ji, Yongjia Zhang, Derong Liu, Wei Xiong
The selective hydrogenation of cinnamaldehyde to cinnamyl alcohol persists as a significant challenge, primarily due to the thermodynamic preference for CC bond activation. This study engineered a dual-constraint synergistic catalytic system by encapsulating Co-H₃NTB metal-organic frameworks within 4 A zeolite. Within this architecture, Co2+ serves as a selective CO bond activation site through its Lewis acidic sites. This hierarchical confinement structure optimizes mass transfer pathways and stabilizes the active species, ultimately achieving an impressive 86.7 % conversion rate alongside 93.8 % selectivity for cinnamyl alcohol. This work presents a rationally designed confinement strategy for achieving highly efficient, chemically selective hydrogenation reactions.
{"title":"A dual confinement effect in molecular sieve and MOFs jointly enwrapped Pt nanocatalysts for high chemo-selective hydrogenation of cinnamaldehyde","authors":"Jiahong Liu, Tao Yuan, Jinhong Zhang, Yifan Ji, Yongjia Zhang, Derong Liu, Wei Xiong","doi":"10.1016/j.cplett.2025.142633","DOIUrl":"10.1016/j.cplett.2025.142633","url":null,"abstract":"<div><div>The selective hydrogenation of cinnamaldehyde to cinnamyl alcohol persists as a significant challenge, primarily due to the thermodynamic preference for C<img>C bond activation. This study engineered a dual-constraint synergistic catalytic system by encapsulating Co-H₃NTB metal-organic frameworks within 4 A zeolite. Within this architecture, Co<sup>2+</sup> serves as a selective C<img>O bond activation site through its Lewis acidic sites. This hierarchical confinement structure optimizes mass transfer pathways and stabilizes the active species, ultimately achieving an impressive 86.7 % conversion rate alongside 93.8 % selectivity for cinnamyl alcohol. This work presents a rationally designed confinement strategy for achieving highly efficient, chemically selective hydrogenation reactions.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142633"},"PeriodicalIF":3.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940133","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 : 2026-03-01Epub Date: 2025-12-30DOI: 10.1016/j.cplett.2025.142632
Ye Zhang, Xiaobing Yang
Recently, the overuse of tetracycline (TC) has caused persistent adverse effects on both ecological environment and human health. It needs to develop effective methods for removing TC from water. Herein, Ag2S/ZnIn2S4@TiO2@carbon was successfully synthesized and used as catalyst for degradation of TC. The influence of Ag2S and ZnIn2S4 on the photocatalytic activity of TiO2@carbon were investigated. The results show that the Ag2S/ZnIn2S4@TiO2@carbon achieved a photocatalytic degradation efficiency of 98.73 %. Moreover, the photocatalytic activity of Ag2S/ZnIn2S4@TiO2@carbon remained nearly unchanged after four consecutive cycles, with only a 3.2 % decrease in degradation efficiency. Finally, the degradation mechanism of TC over Ag2S/ZnIn2S4@TiO2@carbon was elucidated.
{"title":"MOF derived Ag₂S/ZnIn₂S₄@TiO₂@carbon composite with enhanced photocatalytic performance for degradation of tetracycline","authors":"Ye Zhang, Xiaobing Yang","doi":"10.1016/j.cplett.2025.142632","DOIUrl":"10.1016/j.cplett.2025.142632","url":null,"abstract":"<div><div>Recently, the overuse of tetracycline (TC) has caused persistent adverse effects on both ecological environment and human health. It needs to develop effective methods for removing TC from water. Herein, Ag<sub>2</sub>S/ZnIn<sub>2</sub>S<sub>4</sub>@TiO<sub>2</sub>@carbon was successfully synthesized and used as catalyst for degradation of TC. The influence of Ag<sub>2</sub>S and ZnIn<sub>2</sub>S<sub>4</sub> on the photocatalytic activity of TiO<sub>2</sub>@carbon were investigated. The results show that the Ag<sub>2</sub>S/ZnIn<sub>2</sub>S<sub>4</sub>@TiO<sub>2</sub>@carbon achieved a photocatalytic degradation efficiency of 98.73 %. Moreover, the photocatalytic activity of Ag<sub>2</sub>S/ZnIn<sub>2</sub>S<sub>4</sub>@TiO<sub>2</sub>@carbon remained nearly unchanged after four consecutive cycles, with only a 3.2 % decrease in degradation efficiency. Finally, the degradation mechanism of TC over Ag<sub>2</sub>S/ZnIn<sub>2</sub>S<sub>4</sub>@TiO<sub>2</sub>@carbon was elucidated.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142632"},"PeriodicalIF":3.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145876726","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 performance of osmotic energy conversion (OEC) was investigated theoretically using funnel-shaped nanopores, considering that the stem part enables selective ion transport, and the conical part provides mechanical support. Impacts of the pore geometry and surface charge density on the OEC performance are studied under various salinity gradients. The largest electrical power is achieved based on the balance between ionic selectivity and permeability, corresponding to the optimal geometry structure of nanopores. Exterior surface charges on the low-concentration side can effectively enhance the OEC performance. The effective charged width of ∼250 nm provides an important design parameter for porous membranes.
{"title":"Optimizing performance of osmotic energy conversion with funnel-shaped nanopores","authors":"Himayat Imran Khan , Yujie Zhao , Hongwen Zhang , Yinghua Qiu","doi":"10.1016/j.cplett.2026.142635","DOIUrl":"10.1016/j.cplett.2026.142635","url":null,"abstract":"<div><div>The performance of osmotic energy conversion (OEC) was investigated theoretically using funnel-shaped nanopores, considering that the stem part enables selective ion transport, and the conical part provides mechanical support. Impacts of the pore geometry and surface charge density on the OEC performance are studied under various salinity gradients. The largest electrical power is achieved based on the balance between ionic selectivity and permeability, corresponding to the optimal geometry structure of nanopores. Exterior surface charges on the low-concentration side can effectively enhance the OEC performance. The effective charged width of ∼250 nm provides an important design parameter for porous membranes.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142635"},"PeriodicalIF":3.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145974267","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 : 2026-03-01Epub Date: 2026-01-12DOI: 10.1016/j.cplett.2026.142654
Yuzuru Kurosaki, Morihisa Saeki
We theoretically investigate photodissociations of the gas-phase palladium dichloride anion, PdCl2−. Visible photodissociation mass spectrometry revealed that the main dissociation channel yields chloride anion (PdCl + Cl−), but our previous calculations based on a linear-geometry model did not explain the observation. In this study bent geometries are considered and absorption spectra and potential energies are calculated using the MRCI method. It is found that the computational results agree with the observed absorption spectrum and dissociation product. It is worth noting that non-adiabatic transitions between excited-state potential curves are found to play a key role in the photodissociation process.
{"title":"A theoretical study of non-adiabatic processes in the photodissociation of the palladium dichloride anion, PdCl2−","authors":"Yuzuru Kurosaki, Morihisa Saeki","doi":"10.1016/j.cplett.2026.142654","DOIUrl":"10.1016/j.cplett.2026.142654","url":null,"abstract":"<div><div>We theoretically investigate photodissociations of the gas-phase palladium dichloride anion, PdCl<sub>2</sub><sup>−</sup>. Visible photodissociation mass spectrometry revealed that the main dissociation channel yields chloride anion (PdCl + Cl<sup>−</sup>), but our previous calculations based on a linear-geometry model did not explain the observation. In this study bent geometries are considered and absorption spectra and potential energies are calculated using the MRCI method. It is found that the computational results agree with the observed absorption spectrum and dissociation product. It is worth noting that non-adiabatic transitions between excited-state potential curves are found to play a key role in the photodissociation process.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142654"},"PeriodicalIF":3.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145974265","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 : 2026-03-01Epub Date: 2025-12-29DOI: 10.1016/j.cplett.2025.142628
Ilya S. Navarkin, Fedor A. Igoshin, Alexander N. Smirnov, Victor G. Solomonik
The Feller–Peterson–Dixon composite computational scheme, which has previously proven its effectiveness in describing spectroscopy and thermochemistry of lanthanide-containing diatomics [J. Chem. Theory Comput. 13 (2017) 5240], is applied in a slightly modified form to their lighter analogues – scandium and yttrium monohalides. The scheme is shown to be capable of predicting bond lengths and vibrational frequencies of such molecules with errors of less than 0.0005 Å and 1 cm−1, i.e., with ‘spectroscopic’ accuracy. The calculated dipole moments of ScF, YF and YCl differ from the experimental ones by less than 0.01 D. The dipole moment of ScCl is predicted to be 2.606 D.
{"title":"Achieving spectroscopic accuracy in first-principles studies of transition metal-containing species: ScF, ScCl, YF, and YCl","authors":"Ilya S. Navarkin, Fedor A. Igoshin, Alexander N. Smirnov, Victor G. Solomonik","doi":"10.1016/j.cplett.2025.142628","DOIUrl":"10.1016/j.cplett.2025.142628","url":null,"abstract":"<div><div>The Feller–Peterson–Dixon composite computational scheme, which has previously proven its effectiveness in describing spectroscopy and thermochemistry of lanthanide-containing diatomics [J. Chem. Theory Comput. 13 (2017) 5240], is applied in a slightly modified form to their lighter analogues – scandium and yttrium monohalides. The scheme is shown to be capable of predicting bond lengths and vibrational frequencies of such molecules with errors of less than 0.0005 Å and 1 cm<sup>−1</sup>, i.e., with ‘spectroscopic’ accuracy. The calculated dipole moments of ScF, YF and YCl differ from the experimental ones by less than 0.01 D. The dipole moment of ScCl is predicted to be 2.606 D.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142628"},"PeriodicalIF":3.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940202","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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