Density functional computational thermochemistry:: Determination of the enthalpy of formation of methanethial-S,S-dioxide (sulfene)

被引：11

作者：

Ventura, ON ^{[1
]}

Kieninger, M ^{[1
]}

Denis, PA ^{[1
]}

机构：

[1] UDELAR, Fac Quim, DEQUIFIM, CCPG, Montevideo 11800, Uruguay

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2003年 / 107卷 / 04期

关键词：

D O I：

10.1021/jp021661g

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 enthalpy of formation of methanethial-S,S-dioxide (CH2SO2) has been determined by the use of isodesmic and nonisodesmic reactions, with individual enthalpies calculated by employing density functional methods and the CBS-QB3 model chemistry. After assessing the possible errors in the methodology, it was concluded that this value can be expressed as Delta(f)Hdegrees(298)(CH2SO2) = -144.7 +/- 8.4 kJ/mol.

引用

页码：518 / 521

页数：4

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