Abstract
Accurate determinations of bond dissociation energies (BDEs) are essential or quantifying the thermodynamics of chemical reactions. The sequential C-H and C-C bond strengths in simple unsaturated hydrocarbons are very poorly known. Up to this point, no high-level ab initio calculations for other BDEs in C{sub 2}H{sub 4} and C{sub 2}H{sub 2} have been performed. Herein the authors report the first systematic study of all of the BDEs in C{sub 2}H{sub 4} and C{sub 2}H{sub 2}, using ab initio generalized valence bond (GVB) and correlation-consistent configuration interaction (CCCI) theory within a DZP basis set, a method developed for calculating accurate (within 1-5 kcal/mol) dissociation energies for single and double bonds.
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