caa a22 4500 463239369 CHVBK 20180405153308.0 cr unu---uuuuu 170326e20071101xx s 000 0 eng 10.1007/s10947-007-0165-y doi (NATIONALLICENCE)springer-10.1007/s10947-007-0165-y Spectroscopic calculation of CH bond dissociation energies for the bromo derivatives of alkanes, alkenes, and arenes [Elektronische Daten] [L. Gribov, I. Novakov, A. Pavlyuchko, E. Vasiliev] The CH bond dissociation energies were determined for the bromo derivatives of methane, ethane, propane, cyclopropane, ethane, propene, and benzene by the spectroscopic and quantum-chemical methods. The spectroscopic values of the CH bond dissociation energies were obtained from the fundamental absorption bands by the variational method in an anharmonic approximation using the Morse-harmonic basis. Quantum-chemical calculations were performed using the 6-311G(3df, 3pd)/B3LYP basis. The resulting tendencies of variation of the bond dissociation energies due to changes in the molecular structure are discussed. Springer Science+Business Media, Inc., 2007 anharmoni calculation nationallicence bond dissociation energy nationallicence bromo derivatives nationallicence methane nationallicence ethane nationallicence propane nationallicence cyclopropane 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, Russia aut Pavlyuchko A. Volgograd State Technical University, Russia aut Vasiliev E. Volgograd State Technical University, Russia aut Journal of Structural Chemistry Springer US 48/6(2007-11-01), 1015-1021 0022-4766 48:6<1015 2007 48 10947 https://doi.org/10.1007/s10947-007-0165-y text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0165-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, Russia aut NATIONALLICENCE 700 1- Pavlyuchko A. Volgograd State Technical University, Russia aut NATIONALLICENCE 700 1- Vasiliev E. Volgograd State Technical University, Russia aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Springer US 48/6(2007-11-01), 1015-1021 0022-4766 48:6<1015 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer