caa a22 4500 463240030 CHVBK 20180405153310.0 cr unu---uuuuu 170326e20070701xx s 000 0 eng 10.1007/s10947-007-0093-x doi (NATIONALLICENCE)springer-10.1007/s10947-007-0093-x Spectroscopic calculations of CH and OH bond dissociation energies for aldehydes, ketones, acids, and alcohols [Elektronische Daten] [L. Gribov, I. Novakov, A. Pavlyuchko, O. Shumovskii] 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. Springer Science+Business Media, Inc., 2007 anharmonic calculation nationallicence bond dissociation energies nationallicence aldehydes nationallicence ketones nationallicence acids nationallicence alcohols nationallicence Gribov L. V. I. Vernadskii Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, Moscow aut Novakov I. Volgograd State Technical University, Volgograd aut Pavlyuchko A. Volgograd State Technical University, Volgograd aut Shumovskii O. Volgograd State Technical University, Volgograd aut Journal of Structural Chemistry Springer US 48/4(2007-07-01), 607-614 0022-4766 48:4<607 2007 48 10947 https://doi.org/10.1007/s10947-007-0093-x text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0093-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Gribov L. V. I. Vernadskii Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, Moscow aut NATIONALLICENCE 700 1- Novakov I. Volgograd State Technical University, Volgograd aut NATIONALLICENCE 700 1- Pavlyuchko A. Volgograd State Technical University, Volgograd aut NATIONALLICENCE 700 1- Shumovskii O. Volgograd State Technical University, Volgograd aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Springer US 48/4(2007-07-01), 607-614 0022-4766 48:4<607 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer