SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders

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作者信息关键词期刊信息会议信息基础信息归属信息摘要

成果类型：

期刊论文、会议论文

作者：

Huang, Ying;Liu, Lianghong;Rong, Chunying*;Lu, Tian;Ayers, Paul W.*;...

通讯作者：

Rong, Chunying;Ayers, Paul W.;Liu, Shubin

作者机构：

[Huang, Ying] Hunan Univ Chinese Med, Sch Pharm, Changsha 410208, Hunan, Peoples R China.

[Liu, Lianghong] Hunan Univ Med, Dept Pharm, Huaihua 418000, Hunan, Peoples R China.

[Rong, Chunying] Hunan Normal Univ, Coll Chem & Chem Engn, Minist Educ China, Key Lab Chem Biol & Tradit Chinese Med Res, Changsha 410081, Hunan, Peoples R China.

[Lu, Tian] Beijing Kein Res Ctr Nat Sci, Beijing 100022, Peoples R China.

[Ayers, Paul W.] McMaster Univ, Dept Chem, Hamilton, ON L8S 4M1, Canada.

通讯机构：

[Rong, Chunying] H

[Ayers, Paul W.] M

[Liu, Shubin] U

Hunan Normal Univ, Coll Chem & Chem Engn, Minist Educ China, Key Lab Chem Biol & Tradit Chinese Med Res, Changsha 410081, Hunan, Peoples R China.

McMaster Univ, Dept Chem, Hamilton, ON L8S 4M1, Canada.

语种：

英文

关键词：

Strong covalent interaction;Pauli energy;Multiple covalent bond;Density-based descriptor;Quintuple bond

期刊：

Journal of Molecular Modeling

ISSN：

1610-2940

年：

2018

卷：

期：

页码：

213

会议名称：

International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB) in honor of Pratim K. Chattaraj on his Sixtieth Birthday

会议时间：

MAR 01-03, 2018

会议地点：

Assam Univ, Silchar, INDIA

会议主办单位：

Assam Univ

出版地：

233 SPRING ST, NEW YORK, NY 10013 USA

出版者：

SPRINGER

DOI：

10.1007/s00894-018-3721-9

基金类别：

National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [21503076]; Hunan Provincial Natural Science Foundation of ChinaNatural Science Foundation of Hunan Province [2017JJ3201]

机构署名：

本校为第一机构

院系归属：

药学院

摘要：

Very recently [J. Phys. Chem. A 2018, 122 (11), 3087–3095], we proposed to employ the Pauli energy to identify and determine strong covalent interactions (SCI), whose bond order are equal to or larger than two. This is done through the signature isosurface shape between the two bonding atoms. We discovered that the signature shape for a double, triple, and quadruple covalent bond is like a dumbbell, donut (torus), and four-beats, respectively. Systems with even higher bond orders were examined and confirmed. This work is a follow-up study of o...

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SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders

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