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2002•The Journal of Physical Chemistry ARequires access

Density Functional Computational Thermochemistry: Determination of the Enthalpy of Formation of Methanethial-S,S-dioxide (Sulfene)

Oscar N. Ventura, Martina Kieninger, Pablo A. Denis

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Abstract

The enthalpy of formation of methanethial- S, S -dioxide (CH 2 SO 2 ) 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 Δ f H ° 298 (CH 2 SO 2 ) = −144.7 ± 8.4 kJ/mol.

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What this paper is about

The enthalpy of formation of methanethial- S, S -dioxide (CH 2 SO 2 ) 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 Δ f H ° 298 (CH 2 SO 2 ) = −144.7 ± 8.4 kJ/mol.

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Available abstract

The enthalpy of formation of methanethial- S, S -dioxide (CH 2 SO 2 ) 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 Δ f H ° 298 (CH 2 SO 2 ) = −144.7 ± 8.4 kJ/mol.

Key concepts: Isodesmic reaction, Thermochemistry, Standard enthalpy change of formation, Enthalpy, Thermodynamics, Standard enthalpy of formation, Chemistry, Density functional theory

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