Density Functional Computational Thermochemistry: Determination of the Enthalpy of Formation of Methanethial-S,S-dioxide (Sulfene)
The Journal of Physical Chemistry A2002Vol. 107(4), pp. 518–521
Citations Over TimeTop 25% of 2002 papers
Abstract
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 ΔfH°298(CH2SO2) = −144.7 ± 8.4 kJ/mol.
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