The Journal of Physical Chemistry A最新文献_第5页

Study on the Induced Dipole Moment of Cyclo[18]Carbon under EEFs 电火花作用下环b[18]碳的感应偶极矩研究。

IF 2.8 2区化学

The Journal of Physical Chemistry A Pub Date : 2025-10-11 DOI: 10.1021/acs.jpca.5c02609

Chuan Wang*, , , Jie Wu, , and , Muqin Huang,

{"title":"Study on the Induced Dipole Moment of Cyclo[18]Carbon under EEFs","authors":"Chuan Wang*, , , Jie Wu, , and , Muqin Huang, ","doi":"10.1021/acs.jpca.5c02609","DOIUrl":"10.1021/acs.jpca.5c02609","url":null,"abstract":"This study systematically investigates the variation of the induced dipole moment of the cyclo[18]carbon molecule under external electric field (EEF) applied along different axes using quantum chemical calculations. The results show that under an EEF applied along the z-axis (normal to the molecular plane), the induced dipole moment of the cyclo[18]carbon molecule exhibits a significant linear relationship with the EEF strength. In contrast, under an EEF applied along the x-axis (parallel to the molecular plane), the linear relationship is gradually disrupted as the EEF strength increases, and the cyclo[18]carbon molecule exhibits a significantly higher response to the x-axis EEF than to the z-axis EEF. Further electronic structure analysis reveals that the high responsiveness along the x-axis is attributed to the high delocalization of π-electrons in the cyclo[18]carbon molecule along this direction. By decomposing the induced dipole moment into electronic displacement dipole moments and geometric configuration dipole moments, it is found that the contribution of the geometric configuration dipole moment under x-axis EEFs is the primary cause of the deviation of the total induced dipole moment from the linear relationship. This study not only deepens the understanding of the behavior of the cyclo[18]carbon molecule in EEFs but also provides theoretical insights for the design of molecular electronic devices and the study of chemical reaction mechanisms in EEFs.","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 42","pages":"9627–9633"},"PeriodicalIF":2.8,"publicationDate":"2025-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145273136","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The π-Metal-π Motif: A Versatile Design Principle for Rotational Molecular Machines π-金属-π基序：旋转分子机械的通用设计原则。

IF 2.8 2区化学

The Journal of Physical Chemistry A Pub Date : 2025-10-11 DOI: 10.1021/acs.jpca.5c05871

Wenhao Li, , , Zheng Pan, , , Xinyi Tan, , , Yanoar P. Sarwono, , , Mingzhan Wang, , and , Rundong Zhao*,

{"title":"The π-Metal-π Motif: A Versatile Design Principle for Rotational Molecular Machines","authors":"Wenhao Li, , , Zheng Pan, , , Xinyi Tan, , , Yanoar P. Sarwono, , , Mingzhan Wang, , and , Rundong Zhao*, ","doi":"10.1021/acs.jpca.5c05871","DOIUrl":"10.1021/acs.jpca.5c05871","url":null,"abstract":"Based on the 18-valence-electron rule, we demonstrate that group 6–8 transition metals (e.g., M = Cr, Mn, Fe) can act as single-atom adhesives to link diverse π-conjugated carbon nanostructures. The resulting π-metal-π (π-M-π) sandwich configurations transform weak van der Waals (vdW) interactions into robust covalent bonds, while uniquely preserving rotational freedom between parallel π planes. This dual feature─strong anchoring with intrinsic rotational freedom─makes the π-M-π motif an ideal structural unit for constructing nanoscale mechanical devices such as rotors, gears, and nanovehicles. Using first-principles calculations, we first establish the correlation between electronic configuration and bonding stability in a series of M(C6H6)2 complexes, validating the adhesive behavior via the 18-electron principle. We then extend this strategy to larger π-systems, including graphene, fullerenes, and carbon nanotubes, confirming stable binding and low rotational barriers. Finally, we design and simulate two interesting classes of molecular machines: an electric-field-driven motor that transmits torque to an adjacent gear, and a bevel gear system built on carbon nanotubes that enables out-of-plane rotational coupling. These results establish the π-M-π motif as a chemically realistic and functionally versatile design unit. While this work exemplifies its utility in constructing molecular gear assemblies, the underlying concept of a modular, metal-bridged π–π linkage offers broader implications in nanoscience, supramolecular chemistry, and advanced materials design.","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 42","pages":"9840–9850"},"PeriodicalIF":2.8,"publicationDate":"2025-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145273176","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

How Does Microsolvation of Protonated Methanol Clusters by Aprotic Molecules Converge to Solvation in Solutions?: Infrared Spectroscopy of H+(Methanol)n-(Benzene)m (n = 2–5, m = 2 and 3) Clusters in the Gas Phase 非质子分子对质子化甲醇团簇的微溶剂化如何收敛到溶液中的溶剂化？：气相中H+（甲醇）n-（苯）m （n = 2-5, m = 2和3）团簇的红外光谱。

IF 2.8 2区化学

The Journal of Physical Chemistry A Pub Date : 2025-10-10 DOI: 10.1021/acs.jpca.5c04709

Takeru Kato, and , Asuka Fujii*,

{"title":"How Does Microsolvation of Protonated Methanol Clusters by Aprotic Molecules Converge to Solvation in Solutions?: Infrared Spectroscopy of H+(Methanol)n-(Benzene)m (n = 2–5, m = 2 and 3) Clusters in the Gas Phase","authors":"Takeru Kato,  and , Asuka Fujii*, ","doi":"10.1021/acs.jpca.5c04709","DOIUrl":"10.1021/acs.jpca.5c04709","url":null,"abstract":"Infrared spectroscopy of protonated methanol clusters H+(methanol)n in benzene solution has been studied by Stoyanov et al. (Chem. Eur. J. 2008, 14, 3596–3604). In H+(methanol)n, one-dimensional hydrogen-bonded chains extend in two directions from the central protonated site, and the OH group at each end of the hydrogen-bonded chains forms a π–hydrogen bond with the solvent benzene. It has been reported that the OH stretching frequencies of these π–hydrogen bonded ends change with the cluster size (n), reflecting the influence of the excess proton at the center of the cluster. To investigate the convergence process from the gas phase to the liquid phase through the progression of microsolvation, we performed infrared spectroscopy of gas-phase H+(methanol)n-(benzene)m (n = 2–5, m = 2, 3) clusters and compared the results with our previously reported results for m = 1 and with those in the benzene solutions. The π–hydrogen bonded OH stretching frequencies show a significant difference from the benzene solutions for m = 1, but the difference is greatly reduced for m = 2, where both the ends of the methanol hydrogen-bonded chains are solvated, indicating that anticooperative effects play a significant role until the completion of full solvation of the hydrogen bond network. The third benzene molecule directly solvates the protonated site, but there is still a non-negligible difference from the benzene solutions, suggesting that at least two benzene molecules are effectively involved in the direct solvation of the protonated site of the cluster in the benzene solutions.","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 42","pages":"9693–9700"},"PeriodicalIF":2.8,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145256942","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

New Ab Initio Potential Energy Surface and Quantum Product-State Resolved Reaction Dynamics Investigation for the H + F2 Reaction H + F2反应新的从头算势能、表面和量子生成态分解反应动力学研究。

IF 2.8 2区化学

The Journal of Physical Chemistry A Pub Date : 2025-10-10 DOI: 10.1021/acs.jpca.5c04310

Xue Yin, , , Wentao Li, , and , Zhigang Sun*,

{"title":"New Ab Initio Potential Energy Surface and Quantum Product-State Resolved Reaction Dynamics Investigation for the H + F2 Reaction","authors":"Xue Yin, , , Wentao Li, , and , Zhigang Sun*, ","doi":"10.1021/acs.jpca.5c04310","DOIUrl":"10.1021/acs.jpca.5c04310","url":null,"abstract":"In recent years, the H + F2 reaction has attracted much attention because of its important role in theory and in chemical lasers. The aim of this study was to report a highly accurate potential energy surface (PES) for this reaction and carry out a product-state resolved reaction dynamics study of the H + F2 (v0 = 0, j0 = 0, 1, 2) → HF + F reaction in a collision energy range [0.0, 1.0] eV with the time-dependent wave packet method. The HF2 PES was constructed using the permutation invariant polynomial neural network method with thousands of energy points calculated by the MRCI-F12+Q method with the AVTZ basis sets. The calculated results suggest that the rotational excitation of low-lying states of reactant F2 has little effect on the reaction. The vibrational level population inversion of the product HF is significant, and the HF product is most to be produced in the v′ = 4–7 vibrational states. At lower collision energy, the product HF preferred to be populated in highly excited rotational states, but at higher collision energies, the rotational distributions roughly exhibit Gaussian function distributions. The calculated reaction rate constants agree with the experiments well but with a little underestimation. This study suggests that the reaction H + F2 is a wonderful prototype for chemical lasers, just like the more famous H2 + F reaction, agreeing well with the previous findings.","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 42","pages":"9643–9657"},"PeriodicalIF":2.8,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145273160","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A Reduced Cost Equation of Motion Coupled Cluster Method for Excited States Based on State-Specific Natural Orbitals: Theory, Implementation, and Benchmark 基于特定状态自然轨道的激发态运动耦合聚类方法的低成本方程：理论、实现和基准。

IF 2.8 2区化学

The Journal of Physical Chemistry A Pub Date : 2025-10-10 DOI: 10.1021/acs.jpca.5c05505

Amrita Manna, and , Achintya Kumar Dutta*,

引用次数: 0

Response of a General Restricted Open-Shell Hartree–Fock Wave Function. I: Formalism, Analytic Gradients, and Electric and Magnetic Response Properties 一般受限开壳Hartree-Fock波函数的响应。形式主义，解析梯度，电磁响应性质。

IF 2.8 2区化学

The Journal of Physical Chemistry A Pub Date : 2025-10-10 DOI: 10.1021/acs.jpca.5c05207

Frank Neese*,

{"title":"Response of a General Restricted Open-Shell Hartree–Fock Wave Function. I: Formalism, Analytic Gradients, and Electric and Magnetic Response Properties","authors":"Frank Neese*, ","doi":"10.1021/acs.jpca.5c05207","DOIUrl":"10.1021/acs.jpca.5c05207","url":null,"abstract":"In this work, the formal development and implementation of a general restricted open-shell Hartree–Fock (g-ROHF) response theory is presented. The theory enables analytic computation of electric and magnetic response properties for arbitrarily complex open-shell configurations. In contrast to traditional ROHF methods, which are typically restricted to high-spin cases, the g-ROHF formulation supports general-spin couplings and orbital degeneracies while preserving the spin purity. A new set of vector-coupling coefficients is introduced that allows for the calculation of a proper spin density from a g-ROHF wave function. Analytic nuclear derivatives, along with the electric and magnetic orbital Hessians, are derived in a unified framework. Special attention is given to the treatment of SCF instabilities and the projection of unphysical modes from the response space. An efficient AO-driven implementation is described and validated across a broad range of open-shell systems, including small molecules, transition-metal complexes, and metal–radical assemblies. Specifically, the method is applied to the calculation of g-tensors and hyperfine couplings (including spin–orbit coupling corrections) in experimentally well-characterized systems such as mixed-valence manganese(III/IV) dimers and the metal–radical complex Fe(GMA)(pyridine)+. The g-ROHF framework provides a robust, efficient, and physically rigorous platform for treating the electronic structure and properties of complex open-shell molecules and serves as a convenient foundation for the development of post-Hartree–Fock correlation methods. The present work sets the stage for extensions to excited-state response theory, DFT-based treatments, and coupled-cluster response formulations.","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 42","pages":"9810–9828"},"PeriodicalIF":2.8,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.5c05207","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145273123","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Heteroatom Engineering of Nonfused Ring Electron Acceptors: Design Strategy for Optoelectronic Enhancement 非熔合环电子受体的杂原子工程：光电增强设计策略。

IF 2.8 2区化学

The Journal of Physical Chemistry A Pub Date : 2025-10-09 DOI: 10.1021/acs.jpca.5c04788

Fanghua Zhou, and , Shaohui Zheng*,

{"title":"Heteroatom Engineering of Nonfused Ring Electron Acceptors: Design Strategy for Optoelectronic Enhancement","authors":"Fanghua Zhou,  and , Shaohui Zheng*, ","doi":"10.1021/acs.jpca.5c04788","DOIUrl":"10.1021/acs.jpca.5c04788","url":null,"abstract":"Nonfused ring electron acceptors (NFREAs) represent a pivotal subclass of nonfullerene acceptors, attracting growing attention in recent years due to their synthetic accessibility and low cost. Organic solar cells (OSCs) incorporating NFREAs have achieved impressive power conversion efficiencies (PCEs) of up to 19%. However, the development of high-performance NFREAs remains constrained, and the structure–property relationships governing their optoelectronic behavior have not yet been fully clarified. Herein, we report the systematic design and modeling of six novel NFREAs, derived from the state-of-the-art NFREA 2BTH-2F-C2 (with an OSC PCE exceeding 19%) via heteroatom substitutions on the terminal benzene rings and core thieno[3,2-b]thiophene unit. Using reliable density functional theory (DFT) and time-dependent DFT (TDDFT) calculations, we investigated the ground- and excited-state properties of these derivatives. Computational results demonstrate that the modified NFREAs outperform the parent 2BTH-2F-C2 in multiple key parameters, including molecular planarity, optical gap, and exciton binding energy (Eb). Notably, oxygen substitution in the core unit induces a series of favorable changes: reduced Eb (−0.115 eV), enhanced average electrostatic potential (+0.71 kcal/mol), upshifted LUMO energy (+0.029 eV), and a narrowed HOMO–LUMO gap (−0.671 eV). These findings provide critical guidelines for the rational design of high-performance NFREAs.","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 42","pages":"9701–9711"},"PeriodicalIF":2.8,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145256979","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Activation of Methane by Group 11 (Cu, Ag, Au) and Group 9 (Co, Ir) Transition Metal Atomic Anions 11族（Cu, Ag, Au）和9族（Co, Ir）过渡金属原子阴离子对甲烷的活化作用

IF 2.8 2区化学

The Journal of Physical Chemistry A Pub Date : 2025-10-09 DOI: 10.1021/acs.jpca.5c04702

Tatsuya Chiba, , , Joseph A. Olaniyan, , , Shiying Wang, , , Yuheng Han, , , Evangelos Miliordos*, , and , Kit H. Bowen*,

{"title":"Activation of Methane by Group 11 (Cu, Ag, Au) and Group 9 (Co, Ir) Transition Metal Atomic Anions","authors":"Tatsuya Chiba, , , Joseph A. Olaniyan, , , Shiying Wang, , , Yuheng Han, , , Evangelos Miliordos*, , and , Kit H. Bowen*, ","doi":"10.1021/acs.jpca.5c04702","DOIUrl":"10.1021/acs.jpca.5c04702","url":null,"abstract":"The interactions of transition metal atomic anions (Cu–, Ag–, Au–, Co–, Ir–) with methane were investigated via mass spectrometry, anion photoelectron spectroscopy, and quantum chemical calculations. Anion photoelectron spectra of the anionic metal atom-methane molecular complexes, [MCH4]−, combined with theoretical calculations showed that Cu– and Co– formed both chemisorption, HMCH3–, and physisorption (solvation), M–(CH4), complexes, while Ag– and Au– formed only physisorption complexes due to their high activation barriers. Also, the mass spectrum showed Ir– reacting with methane forming dehydrogenation products [IrCHn]− (n = 0–3) as well as the parent anion complex [IrCH4]−. While the anion photoelectron spectrum of [IrCH4]− showed the presence of the physisorption complex, Ir–(CH4), and evidence for the intermediates, H3IrCH– and H2IrCH2–, the theoretically predicted spectral band for the H4IrC– reaction product was outside of our experimental range.","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 42","pages":"9676–9683"},"PeriodicalIF":2.8,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145256990","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Kinetic and Mechanism of the Photo-Oxidation of 2-Methoxyethanol with Chlorine Atoms in the Troposphere 对流层中氯原子光氧化2-甲氧基乙醇的动力学和机理。

IF 2.8 2区化学

The Journal of Physical Chemistry A Pub Date : 2025-10-09 DOI: 10.1021/acs.jpca.5c04720

Jesús A. Vila*, , , Luciano Varela, , , Javier A. Barrera, , and , Fabio E. Malanca*,

{"title":"Kinetic and Mechanism of the Photo-Oxidation of 2-Methoxyethanol with Chlorine Atoms in the Troposphere","authors":"Jesús A. Vila*, , , Luciano Varela, , , Javier A. Barrera, , and , Fabio E. Malanca*, ","doi":"10.1021/acs.jpca.5c04720","DOIUrl":"10.1021/acs.jpca.5c04720","url":null,"abstract":"The rate coefficient for the reaction between 2-methoxyethanol (2ME, CH3OCH2CH2OH) and chlorine atoms in the gas phase has been determined for the first time by the relative method at 298 K and atmospheric pressure using infrared spectroscopy. This yielded a value of (1.4 ± 0.2) × 10–10 cm3 molecule–1 s–1. A comparison of this value with that derived from the structure–activity relationship (SAR) shows good concordance, and a reactivity correlation analysis using the rate coefficients reported in the bibliography for similar compounds was also included. The degradation products initiated by the attack of chlorine atoms to the 2-methoxyethanol molecule were identified as 2-methoxyacetaldehyde, formic acid, methyl formate (41%), methyl 2-hydroxyacetate (2.5%), and 2-hydroxyethyl formate (20%). From these products and the kinetic analysis, the reaction mechanism was proposed. Finally, the environmental implications of 2-methoxyethanol emissions were analyzed, taking into account its reactivity with hydroxyl (HO•) radicals and chlorine atoms as well as its POCP values. The results showed that the lifetime of 2ME is controlled by its reactivity with HO• radicals.","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 42","pages":"9684–9692"},"PeriodicalIF":2.8,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145248956","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Dynamic Four-Membered Rings with 2π Aromaticity 具有2π芳香性的动态四元环。

IF 2.8 2区化学

The Journal of Physical Chemistry A Pub Date : 2025-10-09 DOI: 10.1021/acs.jpca.5c05498

Y. Kalyanamurthy Sahana, , , Tiya Garg, , , Vanshika Jain, , , D. Sravanakumar Perumalla, , and , Naiwrit Karmodak*,

{"title":"Dynamic Four-Membered Rings with 2π Aromaticity","authors":"Y. Kalyanamurthy Sahana, , , Tiya Garg, , , Vanshika Jain, , , D. Sravanakumar Perumalla, , and , Naiwrit Karmodak*, ","doi":"10.1021/acs.jpca.5c05498","DOIUrl":"10.1021/acs.jpca.5c05498","url":null,"abstract":"Achieving structural dynamism with aromatic systems has been challenging. We show that structural dynamism could be achieved with the 2π aromatic compounds. The structural preferences and dynamic behavior of the recently synthesized four-membered rings (4MRs) isoelectronic to cyclobutadiene dication (CBD) using density functional theory with energy correction at CCSD(T) and DLPNO-CCSD(T) with the def2-TZVPP basis set are explored. The isoelectronic replacement with triel and tetrel elements in the periodic table to CBD led to several 4MRs with the molecular formula A2X2; A corresponding to B, Al, and Ga, and X to Si and Ge. Structural dynamism is investigated using the different attached substituents. Among the different 4MRs, Si2Al2, with all of the attached substituents, shows the lowest transition barrier for structural changes. We find that the aromaticity of the transition state plays a significant role in determining the dynamic behavior. Molecular dynamics simulations at room temperature confirm the structural dynamism. The orbital correlation diagram is analyzed between the ground and the transition states. The structural isomers of (LPhA)2(XPh)2, with L corresponding to N,N′-dimethyl(phenylamidinato) are investigated. Although Si2X2 compounds show more preference for cyclic isomers, Ge2X2 shows comparable stability for the cyclic and open cyclic/bicyclic structures.","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 42","pages":"9745–9755"},"PeriodicalIF":2.8,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145256969","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0