Solvent effects on reactivity properties of dicarba-closo-dodecarboranes isomers

被引：12

作者：

Junqueira, G. M. A. ^{[1
,3
]}

Rocha, L. C. ^{[1
,3
]}

Cotta, V. T. ^{[2
,3
]}

Cesar, E. T. ^{[1
,3
]}

机构：

[1] Univ Fed Juiz de Fora, Colegio Aplicacao Joao XXIII, Dept Ciencias Nat, BR-36015260 Juiz De Fora, MG, Brazil

[2] Escola Estadual Fernando Lobo, BR-36025001 Juiz De Fora, MG, Brazil

[3] Univ Fed Juiz de Fora, Ctr Ciencias, BR-36015260 Juiz De Fora, MG, Brazil

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 538卷

关键词：

CARLO-QUANTUM-MECHANICS; SEQUENTIAL MONTE-CARLO; N-PI-ASTERISK; THEORETICAL-ANALYSIS; ELECTRONIC-STRUCTURE; SPECTROSCOPIC PROPERTIES; ABSOLUTE HARDNESS; OXOCARBONS; WATER; ION;

D O I：

10.1016/j.cplett.2012.04.033

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：

In this Letter, a discussion on global reactivity indexes - electronic chemical potential (eta), chemical hardness (mu) and electrophilicity (omega) - for dicarba-closo-dodecarboranes isomers, in gas phase and aqueous solution is reported. A sequential Monte Carlo/quantum mechanics methodology (S-MC/QM) was used in simulations. The results obtained showed the solvent must be considered on reactivity properties of the studied compounds. Generally, the solvated isomers become softer (eta decreases) and the mu increases comparing to gas phase values, indicating the charge transfer from solvent to the solute. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：54 / 59

页数：6

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