Stability of hydroxylamine isomers in aqueous solution: Ab initio study using continuum, cluster-continuum and Shells Theory of Solvation

被引：16

作者：

de Lima, Guilherme Ferreira ^{[2
]}

Pliego, Josefredo R., Jr. ^{[1
]}

Duarte, Helio Anderson ^{[2
]}

机构：

[1] Univ Fed Sao Joao del Rei, Dept Ciencias Nat, BR-36301160 Sao Joao Del Rei, MG, Brazil

[2] Univ Fed Minas Gerais, ICEx, Dept Quim, GPQIT, BR-31270901 Belo Horizonte, MG, Brazil

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 518卷

关键词：

FREE-ENERGY; UNIVERSAL APPROACH; S(N)2 REACTIONS; TIGHT-BINDING; MODEL; IMPLEMENTATION; NUCLEOPHILES; CATALYSIS; IONS; DFT;

D O I：

10.1016/j.cplett.2011.11.001

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 relative stability of the NH2OH and NH3O isomers of hydroxylamine in aqueous solution was investigated at ab initio CCSD(T)/TZVPP+diff level for gas phase energy and Shells Theory of Solvation (STS) method for solvation contribution. Our calculations point out that the zwitterionic form (NH3O) is only 3.5 kcal mol (1) less stable than the normal isomer (NH2OH). The solvation contribution obtained by the SM8 and SM8AD models are in close agreement with the STS calculations, whereas the PCM (or CPCM) and cluster-continuum methods need small cavities for predicting the correct stability value. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：61 / 64

页数：4

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