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

共 49 条

[11]

BURKE K, 1994, MODERN DENSITY FUNCT

[12]

Casida M. E., 1995, RECENT ADV DENSITY F

[13]

Chase Jr M.W., 1998, NIST JANAF THEMOCHEM, V9

[14]

CHONG DP, 1997, RECENT ADV DENSITY 2

[15]

Cox J.D., 1970, THERMOCHEMISTRY ORGA

[16] Density functional investigation of atmospheric sulfur chemistry II.: The heat of formation of the XSO2 radicals X = H, CH3 [J].

Denis, PA ;

Ventura, ON .

CHEMICAL PHYSICS LETTERS, 2001, 344 (1-2) :221-228

[17]

Denis PA, 2000, INT J QUANTUM CHEM, V80, P439, DOI 10.1002/1097-461X(2000)80:3<439::AID-QUA14>3.0.CO

[18]

2-O

[19]

Frisch M.J., 2016, GAUSSIAN 16

[20]

Gurvich L. V., 1989, THERMODYNAMIC PROPER, V1

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