Theoretical calculation of heat of formation for a number of moderate sized fluorinated compounds

The values of heat of formation have been calculated for a number of moderate sized fluorinated compounds by using bond additivity corrected (BAC) and atom additivity corrected (AAC) versions of MP2/6-31G ∗∗ method. Hydrofluorocarbons (HFCs) and hydrofluoroethers (HFEs) are considered to be potentia...

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Bibliographic Details
Published in:Journal of fluorine chemistry 2002-09, Vol.117 (1), p.47-53
Main Authors: Kondo, Shigeo, Takahashi, Akifumi, Tokuhashi, Kazuaki, Sekiya, Akira, Yamada, Yasufu, Saito, Kazuaki
Format: Article
Language:English
Subjects:
AAC-MP2
Ab initio calculation
BAC-MP2
Gaussian-2
Heat of formation
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Summary:The values of heat of formation have been calculated for a number of moderate sized fluorinated compounds by using bond additivity corrected (BAC) and atom additivity corrected (AAC) versions of MP2/6-31G ∗∗ method. Hydrofluorocarbons (HFCs) and hydrofluoroethers (HFEs) are considered to be potential replacements for chlorofluorocarbons (CFCs). The values of heat of formation have been calculated by using both the bond additivity corrected MP2 method (BAC-MP2/6-31G ∗∗) and atom additivity corrected MP2 method (AAC-MP2/6-31G ∗∗) for moderate sized HFCs and HFEs for which the literature values are not available. The reliability of the calculated values by these methods has been examined by comparing them with the values obtained with G2 and G2MP2 methods as well as with the literature values for a set of 42 simpler molecules.
ISSN:0022-1139
1873-3328
DOI:10.1016/S0022-1139(02)00167-7