A theoretical study on novel neutral noble gas compound F4XeOsF4

Kunqi Gao; Rui Zhao; Li Sheng

doi:10.1039/d0cp06450e

A theoretical study on novel neutral noble gas compound F₄XeOsF₄

Kunqi Gao
, Rui Zhao
, Li Sheng^*

^*Corresponding author for this work

School of Chemistry and Chemical Engineering, Harbin Institute of Technology
Shanghai Second Polytechnic University

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

A noble gas compound containing a triple bond between xenon and transition metal Os (i.e.F₄XeOsF₄, isomerA) 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 (XeF₄and OsF₄) dissociation energy barrier of F₄XeOsF₄is 15.6 kcal mol⁻¹. The other three isomers of F₄XeOsF₄were also investigated; isomerBcontains a Xe-Os single bond and isomersCandDcontain Xe-Os double bonds. The configurations of isomersA,B,CandDcan be transformed into each other.

Original language	English
Pages (from-to)	9585-9593
Number of pages	9
Journal	Physical Chemistry Chemical Physics
Volume	23
Issue number	15
DOIs	https://doi.org/10.1039/d0cp06450e
State	Published - 21 Apr 2021
Externally published	Yes

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title = "A theoretical study on novel neutral noble gas compound F4XeOsF4",

abstract = "A noble gas compound containing a triple bond between xenon and transition metal Os (i.e.F4XeOsF4, isomerA) was predicted using quantum-chemical calculations. At the MP2 level of theory, the predicted Xe-Os bond length (2.407 {\AA}) is between the standard double (2.51 {\AA}) and triple (2.31 {\AA}) 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 (XeF4and OsF4) dissociation energy barrier of F4XeOsF4is 15.6 kcal mol−1. The other three isomers of F4XeOsF4were also investigated; isomerBcontains a Xe-Os single bond and isomersCandDcontain Xe-Os double bonds. The configurations of isomersA,B,CandDcan be transformed into each other.",

author = "Kunqi Gao and Rui Zhao and Li Sheng",

note = "Publisher Copyright: {\textcopyright} the Owner Societies 2021.",

year = "2021",

month = apr,

day = "21",

doi = "10.1039/d0cp06450e",

language = "英语",

volume = "23",

pages = "9585--9593",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

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T1 - A theoretical study on novel neutral noble gas compound F4XeOsF4

AU - Gao, Kunqi

AU - Zhao, Rui

AU - Sheng, Li

N1 - Publisher Copyright: © the Owner Societies 2021.

PY - 2021/4/21

Y1 - 2021/4/21

N2 - A noble gas compound containing a triple bond between xenon and transition metal Os (i.e.F4XeOsF4, isomerA) 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 (XeF4and OsF4) dissociation energy barrier of F4XeOsF4is 15.6 kcal mol−1. The other three isomers of F4XeOsF4were also investigated; isomerBcontains a Xe-Os single bond and isomersCandDcontain Xe-Os double bonds. The configurations of isomersA,B,CandDcan be transformed into each other.

AB - A noble gas compound containing a triple bond between xenon and transition metal Os (i.e.F4XeOsF4, isomerA) 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 (XeF4and OsF4) dissociation energy barrier of F4XeOsF4is 15.6 kcal mol−1. The other three isomers of F4XeOsF4were also investigated; isomerBcontains a Xe-Os single bond and isomersCandDcontain Xe-Os double bonds. The configurations of isomersA,B,CandDcan be transformed into each other.

UR - https://www.scopus.com/pages/publications/85104814218

U2 - 10.1039/d0cp06450e

DO - 10.1039/d0cp06450e

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AN - SCOPUS:85104814218

SN - 1463-9076

VL - 23

SP - 9585

EP - 9593

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 15

ER -

A theoretical study on novel neutral noble gas compound F₄XeOsF₄

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