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A new valence bond based energy decomposition analysis scheme

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A new valence bond based energy decomposition analysis schem...

第十三届全国量子化学会议

作者： Yang Zhang Sifeng Chen Peifeng Su Wei Wu The State Key Laboratory of Physical Chemistry of Solid Surfaces Fujian Provincial Key Laboratory of Theoretical and Computational Chemistryand College of Chemistry and Chemical EngineeringXiamen University

Valence bond（VB） theory,[1] which is one of the general theoretical approaches for chemical bonding, has been employed to the analysis of molecular interaction recently. [2,3] In this work, a new energy decomposition analysis（EDA） scheme is proposed with VB wave-function. The total interaction energy is decomposed into frozen,charge transfer, polarization terms with definitions of each based upon several intermediate VB reference states. Using this scheme, a new insight for cation-π interaction is explored.

关键词： Chemical bond VB theory energy decomposition analysis

Structural landscape on a series of rhein:Berberine cocrystal salt solvates:The formation,dissolution elucidation from experimental and theoretical investigations

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Chinese Chemical Letters 2022年第6期33卷 3207-3211页

作者： Dezhi Yang Hongjuan Wang Qiwen Liu Penghui Yuan Ting Chen Li Zhang Shiying Yang Zhengzheng Zhou Yang Lu Guanhua Du Beijing City Key Laboratory of Polymorphic Drugs Center of Pharmaceutical PolymorphsInstitute of Materia MedicaChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijing 100050China Department of Hygiene Inspection and Quarantine Science School of Public HealthSouthern Medical University(Guangdong Provincial Key Laboratory of Tropical Disease ResearchNMPA Key Laboratory for Safety Evaluation of Cosmetics)Guangzhou 510515China Beijing City Key Laboratory of Drug Target and Screening Research National Center for Pharmaceutical ScreeningInstitute of Materia MedicaChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijing 100050China

The specific crystalline form of a compound remarkably affects its physicochemical ***,a detailed analysis of the structural features and intermolecular interactions of a multi-component crystal is feasible to understand the relationships among the structure,physicochemical properties and the formation *** the present study,three novel cocrystal salt solvates of rhein and berberine were reported for the first *** solid characterizations and theoretical computations based on density functional theory(DFT)were carried out to demonstrate the intermolecular *** theoretical computation shows that the strongest interaction existed between berberine cation and rhein anion,and the electrostatic interaction play a dominant ***,no salt bond was observed between *** intrinsic dissolution rate analysis in water shows that the monohydrate exhibits 17 times enhancement in comparison with *** rhein and berberine combined in ionic state in cocrystal salt is the main reason for the solubility *** paper suggests that the interactions between the different components can be visualized and qualitatively and quantitatively analyzed by theoretical computation,which is helpful to understand the relationship between stereochemical structure and physicochemical properties of multi-component complex.

关键词： Cocrystal Rhein Berberine Theoretical computation energy decomposition analysis Solubility

A comparative study on the reactivity of cationic niobium clusters with nitrogen and oxygen

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Chinese Chemical Letters 2022年第2期33卷 1058-1064页

作者： Benben Huang Mengzhou Yang Xin Lei Wen Gan Zhixun Luo Beijing National Laboratory for Molecular Sciences(BNLMS) State Key Laboratory for Structural Chemistry of Unstable and Stable SpeciesInstitute of ChemistryChinese Academy of SciencesBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China

We have prepared well-resolved Nb^(+)_(n)(n=1-10)clusters and report here an in-depth study on the es-sentially different reactivity with N_(2)and O_(2),by utilizing a multiple-ion laminar flow tube reactor in tandem with a customized triple quadrupole mass spectrometer(MIFT-TQMS).As results,the Nb^(+)_(n)clus-ters are found to readily react with N_(2)and form adsorption products Nb_(n)N^(+)_(2m);in contrast,the reactions with O_(2)give rise to Nb_(n)O^(+)_(1−4)products,and the odd-oxygen products indicate O-O bond dissociation,as well as increased mass abundance of NbO^(+)pertaining to oxygen-etching *** illustrate how N_(2) prefers a physical adsorption on Nb^(+)_(n)clusters with an end-on orientation for all the products,and allow for size-selective Nb^(+)_(n)clusters to act as electron donor or acceptor in forming Nb_(n)N^(+)_(2m).In contrast to these nitrides,the dioxides Nb_(n)O+2display much larger binding energies,with O_(2)always as an electron acceptor,corresponding to superoxide or peroxide states in the initial ***-of-states and orbital anal-yses show that the interactions between Nb^(+)_(n)and O_(2)are dominated by strongπ-backdonation indicative of incidental electron transfer;whereas weakπ-backdonation and simultaneousσdonation interactions exist in Nb_(n)N^(+)_(2).Further,reaction dynamics analysis illustrates the different interactions for N_(2)and O_(2) in approaching the Nb^(+)_(n)clusters,showing the energy diagrams for N_(2)adsorption and O-O bond dissoci-ation in producing odd-oxygen *** analyses with orbital correlation and donor-acceptor charge transfer are also performed,giving rise to full insights into the reactivities and interactions of such transition metal clusters with typical diatomic molecules.

关键词： Gas phase reaction Nb cluster Chemical adsorption Orbital analysis energy decomposition analysis

Metastability of π-π stacking between the closed-shell ions of like charges

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Chinese Journal of Structural Chemistry 2024年第5期43卷 22-29页

作者： Jiayao Li Xinru Peng Shiwei Yin Changwei Wang Yirong Mo Key Laboratory for Macromolecular Science of Shaanxi Province School of Chemistry&Chemical EngineeringShaanxi Normal UniversityXi'an710119China Department of Nanoscience Joint School of Nanoscience&NanoengineeringUniversity of North Carolina at GreensboroGreensboroNC 27401USA

Planar cations or anions can form stacks in crystals or solutions,where the surrounding or environment plays a decisive role as demonstrated in previous ***,it remains unclear whether these counterintuitive interactions possess any inherent stability or are thoroughly repulsive if the constraint of environment is *** this work,we explored the inherent stability ofπ-πstacking between closed-shell ions of like charges with prototypes derived from experimental *** inherent metastability was identified by the characteristic local minima and the transition states preventing their dissociation and verified by ab initio molecular dynamics(AIMD)*** nature of involved interactions was deciphered with the energy decomposition approach based on the block-localized wavefunction method(BLW-ED).Like the conventional neutralπ-πstacking interactions,electron correlation is the most attractive energy *** it is overturned by the Coulombic repulsion between net charges for all modes of dimerization,resulting in the overall repulsive inter-cation or anion *** from van der Waals interactions were also observed in the reduced density gradient *** origin of the metastability was elucidated by examining the contributions of individual physical factors to the *** inherent metastability originates from the electron correlation,which dramatically increases due to the enhanced overlap between ions from a transition state to its corresponding minimum.

关键词： π-πstacking interactions Metastability Valence bond theory energy decomposition analysis Electron correlation

Studies on the σ-hole interactions in the I(MF2)nI…Clˉ(M=C,Si,Ge,Sn;n=1,2,3,4) complexes

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Studies on the σ-hole interactions in the I(MF2)nI…Clˉ(M=...

第十三届全国量子化学会议

作者： Jiaojiao Wang Runtian Chu Lingpeng Meng Yanli Zeng College of Chemistry and Material Science Hebei Normal University

The diiodotetrafluoroethane I(CF)I and its derivatives I(MF)I(M = C,Si, Ge, Sn) have been widely used in the field of liquid crystal [1]. In this work,the regions of positive electrostatic potentials(σ-hole) outside the iodine in I(MF)I along the extension of the C-I bond have been discovered. The σ-hole interactions[2] between I(MF2)nI and Clˉ have been designed and investigated by MP/aug-cc-PVDZ calculations together with the Los Alamos National Laboratory 2-Double-Zeta(LANL2DZ) pseudopotential basis set for iodine and stannum. The energy decomposition analyses demonstrate that the exchange energy is the largest contribution for forming the σ-hole interaction. Meanwhile,the electrostatic energy is also an important factor for the I…Cl *** σ-hole interactions of I(MF)nI…Cl(M = C, Ge, Sn) belong to partial-covalent interactions. While, they are noncovalent interactions when M= Si.

关键词： diiodotetrafluoroethane σ-hole interaction energy decomposition analysis

Revelation of intermolecular interactions of tryptamine-water dimer from neutral to cation

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Revelation of intermolecular interactions of tryptamine-wate...

第十三届全国量子化学会议

作者： Zongyuan Liu Wei Wu Peifeng Su The State Key Laboratory of Physical Chemistry of Solid Surfaces Fujian Provincial Key Laboratory of Theoretical and Computatio nal Chemistryand College of Chemistry and Chemical EngineeringXiamen University

In this poster, we explore the physical origin of the triple H-bonds in tryptamine HO dimer using a series of qualitative and quantitive analysis schemes. The results of generalized Kohn-Sham energy decomposition analysis(GKS-EDA) show that upon ionization, three intermolecular H-bonds in the tryptamine-water conformer(A-HO) are retained. Furthermore, the variation of each H-bond arising from ionization is revealed. By intra-EDA, which is an extension of GKS-EDA for intramolecular interaction, the relative stability of the single H-bond conformer(H+-HO) compared to the triple H-bond conformer(A+-HO)is discussed.

关键词： hydrogen bond energy decomposition analysis intramolecular interaction

Dissection of H-bonding interactions in glycolic acid-water dimer

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Dissection of H-bonding interactions in glycolic acid-water ...

第十三届全国量子化学会议

作者： Dan Shen Quanli Gu Peifeng Su Wei Wu The State Key Laboratory of Physical Chemistry of Solid Surfaces Fujian Provincial Key Laboratory of Theoretical and Computational Chemistryand College of Chemistry and Chemical EngineeringXiamen University Chemistry Department University of Oklahoma

The hydrogen bonding interactions in a series of glycolic acid-small molecule complexes were studied by the generalized Kohn-Sham energy decomposition analysis（GKS-EDA）. It shows that the physical origin of these intermolecular hydrogen bonds are almost the same. Moreover, the anti-cooperativity and cooperativity between the intermolecular and intramolecular hydrogen bonds in these glycolic acid complexes are discussed, showing the different roles of hydrogen donor or acceptor in cooperative effects.

关键词： anti-cooperativity cooperativity energy decomposition analysis