Substituent effects on the compounds CX1X2•- (X1, X2 = H, F, Cl, Br, I) from theoretical investigation

被引：4

作者：

Liang, Junxi ^{[1
]}

Wang, Yanbin ^{[1
]}

Geng, Zhiyuan ^{[2
]}

Li, Guihua ^{[1
]}

Wei, Yajun ^{[1
]}

机构：

[1] Northwest Univ Nationalities, Coll Chem Engn, Lanzhou 730030, Gansu, Peoples R China

[2] Northwest Normal Univ, Gansu Key Lab Polymer Mat, Key Lab Ecoenvironm Related Polymer Mat, Coll Chem & Chem Engn,Minist Educ, Lanzhou 730070, Gansu, Peoples R China

来源：

STRUCTURAL CHEMISTRY | 2013年 / 24卷 / 02期

关键词：

Carbene radical anion CX(1)X2(center dot-); Substituent effect; Quantum chemical method; CARBENE RADICAL-ANIONS; GAS-PHASE REACTIONS; PHOTOELECTRON-SPECTROSCOPY; ABSOLUTE HEATS; ENERGY; APPROXIMATION; REACTIVITY; HCBR; X=F; HCI;

D O I：

10.1007/s11224-012-0095-y

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The electronic and molecular structures of mono- and dihalocarbene anions constructed by model (CXX2aEuro cent a')-X-1 (X-1, X-2 = H, F, Cl, Br, I), as well as the corresponding carbenes (CXX2)-X-1 and analogous silicon-anions (SiXX2aEuro cent a')-X-1, have been studied in detail using the B3LYP, MP2, and QCISD(T) levels of theory. Our calculated findings suggest that stabilization of the compounds is associated with the size of the halogen substituent X, which is further confirmed by ionization energies, the spin density (S (d)), and the second-order perturbative energies (E(2)). Besides, we have also explored the source of the anions' proton affinity difference.

引用

页码：455 / 461

页数：7

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