caa a22 4500 463239660 CHVBK 20180405153309.0 cr unu---uuuuu 170326e20070501xx s 000 0 eng 10.1007/s10947-007-0061-5 doi (NATIONALLICENCE)springer-10.1007/s10947-007-0061-5 Spectroscopic calculation of the bond-dissociation energy of CH bonds in fluoro derivatives of methane, ethane, ethene, propene, and benzene [Elektronische Daten] [L. Gribov, I. Novakov, A. Pavlyuchko, O. Shumovskii] The bond-dissociation energy of CH bonds in fluoro derivatives of methane, ethane, ethene, propene, and benzene is determined by spectroscopic and quantum chemical methods. The spectroscopic values of the bond-dissociation energy of CH bonds are calculated in terms of fundamental absorption bands in the anharmonic approximation by the variational method using the Morse anharmonic basis. The quantum chemical calculations are performed using the 6-311G(3df, 3pd)/B3LYP basis set. The obtained regularities in variations of the CH bond dissociation energy values upon changes in the molecule structure are discussed. Springer Science+Business Media, Inc., 2007 anharmonic calculation nationallicence bond dissociation energies nationallicence fluoro derivatives nationallicence methane nationallicence ethane nationallicence ethene nationallicence propene nationallicence benzene nationallicence Gribov L. V. I. Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, Moscow aut Novakov I. Volgograd State Technical University, Russia aut Pavlyuchko A. Volgograd State Technical University, Russia aut Shumovskii O. Volgograd State Technical University, Russia aut Journal of Structural Chemistry Springer US 48/3(2007-05-01), 400-406 0022-4766 48:3<400 2007 48 10947 https://doi.org/10.1007/s10947-007-0061-5 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0061-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Gribov L. V. I. Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, 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- Shumovskii O. Volgograd State Technical University, Russia aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Springer US 48/3(2007-05-01), 400-406 0022-4766 48:3<400 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer