The gallium-gallium triple bond in a realistic model.: A density functional theory study of Na2[(C6H5)2C6H3GaGaC6H3(C6H5)2]

被引：39

作者：

Xie, YM

Schaefer, HF ^{[1
]}

Robinson, GH

机构：

[1] Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA

[2] Univ Georgia, Dept Chem, Athens, GA 30602 USA

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 317卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(99)01370-6

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：

Density functional theory is employed to study the model molecule Na-2[(C-6 H-5)(2)C6H3GaGaC6H3(C6H5)(2)] as a means to address the question of Ga-Ga triple bond formation in the recently reported gallyne, Na-2[{(i-Pr3C6H2)(2) C6H3}Ga=Ga{C6H3(i-Pr3C6H2)(2)}]. The structure is fully optimized with the B3LYP method utilizing a substantial basis set of 836 contracted Gaussian functions. Natural bond order analysis and a NLMO/NPA bond order of 2.79 for Na-2[(C6H5)(2)C6H3GaCaC6H3(G(6)H(5))(2)] are in support of a weak Ca-Ga triple bond in the model compound and in the gallyne. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：174 / 180

页数：7

共 16 条

[1] Understanding nonlinearity in multiply-bonded digallium molecules [J].