caa a22 4500 463240006 CHVBK 20180405153310.0 cr unu---uuuuu 170326e20070701xx s 000 0 eng 10.1007/s10947-007-0092-y doi (NATIONALLICENCE)springer-10.1007/s10947-007-0092-y Spectroscopic calculations of CH bond dissociation energies for ethene, propene, and benzene chlorine derivatives [Elektronische Daten] [L. Gribov, I. Novakov, A. Pavlyuchko, E. Vasiliev] CH bond dissociation energies have been determined by spectroscopic and quantum-chemical calculations for ethane, propene, and benzene chlorine derivatives. The spectroscopic values of CH bond dissociation energies were obtained from the fundamental absorption bands in an anharmonic approximation using the variation method and the Morse harmonic basis. Quantum-chemical calculations were carried out using the 6-311G(3df,3pd)/B3LYP basis. The resulting tendencies of variation of bond dissociation energies are discussed in relation to changes in the structure of the molecule. Springer Science+Business Media, Inc., 2007 anharmonic calculation nationallicence bond dissociation energy nationallicence chloro derivatives nationallicence ethane nationallicence propene nationallicence benzene nationallicence Gribov L. V. I. Vernadskii Institute of Geochemistry and Analytical Chemistry, Moscow aut Novakov I. Volgograd State Technical University, Volgograd aut Pavlyuchko A. Volgograd State Technical University, Volgograd aut Vasiliev E. Volgograd State Technical University, Volgograd aut Journal of Structural Chemistry Springer US 48/4(2007-07-01), 600-606 0022-4766 48:4<600 2007 48 10947 https://doi.org/10.1007/s10947-007-0092-y text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0092-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Gribov L. V. I. Vernadskii Institute of Geochemistry and Analytical Chemistry, 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- Vasiliev E. Volgograd State Technical University, Volgograd aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Springer US 48/4(2007-07-01), 600-606 0022-4766 48:4<600 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer