Revisiting ultra-weak metal-metal bonding

被引：9

作者：

Rohman, Shahnaz S. ^{[1
]}

Kashyap, Chayanika ^{[1
]}

Ullah, Sabnam S. ^{[1
]}

Mazumder, Lakhya J. ^{[1
]}

Sahu, Prem Prakash ^{[1
]}

Kalita, Amlanjyoti ^{[1
]}

Reza, Sohel ^{[1
]}

Hazarika, Pankaj P. ^{[2
]}

Borah, Bichitra ^{[2
]}

Guha, Ankur Kanti ^{[1
]}

机构：

[1] Cotton Univ, Adv Computat Chem Ctr, Dept Chem, Gauhati 781001, Assam, India

[2] Kaziranga Univ, Dept Chem, Jorhat 785001, Assam, India

来源：

CHEMICAL PHYSICS LETTERS | 2019年 / 730卷

关键词：

Multiple bond; S-block element; Calculation; S-1 type donor; Multicentre bonding; EXCITED-STATES; BERYLLIUM;

D O I：

10.1016/j.cplett.2019.06.023

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Quantum mechanical calculations have been carried out to reinvestigate the possibility of formation of true triple bond between s-block metals (Be, Mg, Ca) supported by different s(1) type donors (Li, Na, Cu). The existence of true triple bonds has been confirmed by various bonding analyses such as charge decomposition analysis, atoms in molecules, electron localization function and source function analysis. All these molecules were found to have large spontaneity of their formation. The intrinsic strength of these triple bonds has been analyzed by using compliance matrix which suggests their ultra-weak nature.

引用

页码：411 / 415

页数：5

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