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A computational study of the enthalpies of formation of halomethylidynes (1999)

Marshall, Paul ; Misra, Ashutosh ; Schwartz, Martin

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 110 (1999), S. 2069-2073

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: The halomethylidynes CH, CF, CCl, CBr, and CI have been investigated using GAUSSIAN-2 theory and calculations up to QCISD(T)/6-311+G(3df,2p). At the latter level of theory bond lengths, harmonic frequencies, and anharmonicity corrections have been derived and compare well with experimental measurements where these are available. GAUSSIAN-2 and QCISD(T)/6-311+G(3df,2p) energies were employed in isodesmic reactions to obtain the following recommended enthalpies of formation (ΔfH298) in kJ mol−1: CF, 248.6; CCl, 436.9; CBr, 497.1; CI, 557.6. Estimated error limits are ±6 kJ mol−1. © 1999 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.477870

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