Abstract
CH and OH bond dissociation energies were calculated by the spectroscopic and quantum-chemical methods for aldehydes, ketones, acids, and alcohols. The spectroscopic values of CH and OH bond dissociation energies were obtained from the fundamental absorption bands by the variational method in an anharmonic approximation using the Morse-anharmonic basis set. Quantum-chemical calculations were carried out using the 6-311G(3df,3pd)/B3LYP basis set. It is discussed how the bond dissociation energies change with the structure of the molecule.
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Translated from Zhurnal Strukturnoi Khimii, Vol. 48, No. 4, pp. 657–665, July–August, 2007.
Original Russian Text Copyright © 2007 by L. A. Gribov, I. A. Novakov, A. I. Pavlyuchko, and O. Yu. Shumovskii
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Gribov, L.A., Novakov, I.A., Pavlyuchko, A.I. et al. Spectroscopic calculations of CH and OH bond dissociation energies for aldehydes, ketones, acids, and alcohols. J Struct Chem 48, 607–614 (2007). https://doi.org/10.1007/s10947-007-0093-x
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DOI: https://doi.org/10.1007/s10947-007-0093-x