A theoretical study on novel neutral noble gas compound F4XeOsF4

Literature Information

Publication Date 2021-03-30
DOI 10.1039/D0CP06450E
Impact Factor 3.676
Authors

Rui Zhao, Li Sheng


View Original

Abstract

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.

Related Literature

Remarkable thermoelectric efficiency of cubic antiperovskites Rb3X(Se & Te)I with strong anharmonicity

Shuming Zeng, Qian Shen, Lina Guo, Yinchang Zhao, Hao Huang, Yusong Tu

2023-10-16 Paper

DOI: 10.1039/D3TA04338J

A long-term stable zinc metal anode enabled by a mannitol additive

Dongdong Zhang, Jin Cao, Zhiqiang Dai, Rungroj Chanajaree, Chengwu Yang, Xiang Wu, Xinyu Zhang

2023-10-20 Communication

DOI: 10.1039/D3TA04700H

Front cover

2023-12-13 Cover

DOI: 10.1039/D3NP90053C

Topological insulator bismuth selenide with a unique cloud-like hollow structure as a bidirectional electrocatalyst for robust lithium–sulfur batteries

Mincai Zhao, Junjie Fu, Daoping Cai, Chaoqi Zhang, Yinggan Zhang, Baisheng Sa, Qidi Chen, Hongbing Zhan

2023-10-20 Paper

DOI: 10.1039/D3TA04930B

Hot off the Press

2023-12-04 Hot off the Press Article

DOI: 10.1039/D3NP90052E

Recent advances of hydrogels as smart dressings for diabetic wounds

Xu Wang, Yuhan Yang, Weifeng Zhao, Zhou Zhu, Xibo Pei

2024-01-11 Review Article

DOI: 10.1039/D3TB02355A

Synthesis and spontaneous self-assembly of non-planar aromatic amide macrocycles

Rabban Rabban, Jinti Moni Kumar, Naiwrit Karmodak, Bappaditya Gole

2023-11-27 Communication

DOI: 10.1039/D3NJ05283D

Enhancing photocatalytic CO2 reduction to formate through one-pot self-assembly of a semiartificial cell

Yixin Hong, Jianyu Han, Zhi Wang, Xiaofei Gu, Tianyi Huang, Yafeng Wu, Songqin Liu

2023-10-24 Paper

DOI: 10.1039/D3TA04556K

You might also like

Compound Q&A

How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?

Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...

898825-89-3N-Methoxy-N-methyl-1...
Compound Q&A

How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?

N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...

1318338-47-4N-(4-Biphenylyl)dibe...
Compound Q&A

What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?

The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...

1713-07-13-Acetamido-5-amino-...
Compound Q&A

How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?

Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...

61820-03-9Benzyl 2-O-acetyl-3,...
Compound Q&A

What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?

2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...

438050-52-32-Ethylpiperazine di...
Compound Q&A

What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?

1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...

119462-56-51,1'-[1,3-Phenyleneb...
Compound Q&A

Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?

Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...

1287217-79-15-Fluoro-2-(1-pyrrol...
Compound Q&A

What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?

When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...

676371-00-96-Bromoimidazo[1,2-a...
Compound Q&A

Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?

Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...

1049740-22-8(2S,4R)-4-(4-Nitrobe...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.