Theoretical prediction on the insertion reactions of the germylenoid H2GeLiF with GeH3X (X = F, Cl, Br)

被引：4

作者：

Zhang, Ming-Xia ^{[1
]}

Xiao, Cui-Ping ^{[1
]}

Liu, Zhen-Bo ^{[1
]}

Li, Wen-Zuo ^{[1
]}

Li, Qing-Zhong ^{[1
]}

Cheng, Jian-Bo ^{[1
]}

机构：

[1] Yantai Univ, Coll Chem & Chem Engn, Yantai 264005, Peoples R China

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2015年 / 89卷 / 10期

关键词：

H2GeLiF; GeH3X; (X; F; Cl; Br); insertion reaction; B3LYP; QCISD; R-H R; ISOMERIZATION-REACTIONS; OH; NH2; DFT; CARBENOIDS; H2GECLMGCL; GEOMETRIES; R=F;

D O I：

10.1134/S0036024415100234

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：

The insertion reactions of the germylenoid H2GeLiF with the halogenated germane GeH3X (X = F, Cl, Br) were studied using the DFT B3LYP and QCISD methods. The geometries of the stationary points on the potential energy surfaces of the reactions were optimized at the B3LYP/6-311+G(d, p) level of theory. Then the single-point energies were calculated at the QCISD/6-311++G(d, p) level. The calculated results indicated that along the potential energy surface, there are one precursor complex (Q), one three-memberedring transition state (TS), and one intermediate (IM), which connected the reactants and the products. The illustrations of the mechanism of the insertion reactions provided a new reaction mode of germanium-germanium bond formation.

引用

页码：1872 / 1877

页数：6

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