Theoretical prediction on H2 elimination reactions of H2GeLiF with RH (R = Cl, SH, and PH2)

被引：2

作者：

Wang, Tong-Tong ^{[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 / 05期

关键词：

H2GeLiF; RH; (R; Cl; SH; PH2); H-2; elimination; B3LYP; QCISD; INSERTION REACTION; AB-INITIO; ASYMMETRIC CYCLOPROPANATION; DIVALENT GERMANIUM; H R; OH; NH2; TIN; ISOMERIZATION; GEOMETRIES;

D O I：

10.1134/S0036024415050325

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 H-2 elimination reactions of H2GeLiF with RH (R = Cl, SH, PH2) have been studied using the DFT B3LYP and QCISD methods. The calculated results indicate that all the mechanisms of the three reactions are identical to each other and under the same condition the H-2 elimination reactions should occur easily in the order of H-Cl > H-SH > H-PH2. The solvent effects on the H-2 elimination reactions were also calculated and it was found that the larger the dielectric constant, the easier the H-2 elimination reactions. Compared with the insertion reactions of H2GeLiF with RH (R = Cl, SH, PH2), the H-2 elimination reactions have the lower activation barriers and should be more favorable.

引用

页码：812 / 817

页数：6

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