A theoretical study on novel neutral noble gas compound F4XeOsF4

文献情報

出版日 2021-03-30

DOI 10.1039/D0CP06450E

インパクトファクター 3.676

著者

Rui Zhao, Li Sheng

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要旨

A noble gas compound containing a triple bond between xenon and transition metal Os (i.e. F4XeOsF4, isomer A) was predicted using quantum-chemical calculations. At the MP2 level of theory, the predicted Xe–Os bond length (2.407 Å) is between the standard double (2.51 Å) and triple (2.31 Å) bond lengths. Natural bond orbital analysis indicates that the Xe–Os triple bond consists of one σ-bond and two π-bonds, a conclusion also supported by atoms in molecules (AIM) quantum theory, the electron density distribution (EDD) and electron localization function (ELF) analysis. The two-body (XeF4 and OsF4) dissociation energy barrier of F4XeOsF4 is 15.6 kcal mol−1. The other three isomers of F4XeOsF4 were also investigated; isomer B contains a Xe–Os single bond and isomers C and D contain Xe–Os double bonds. The configurations of isomers A, B, C and D can be transformed into each other.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

A theoretical study on novel neutral noble gas compound F4XeOsF4

文献情報

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Physical Chemistry Chemical Physics

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