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Gas‐phase rate coefficients for the reactions of O( 3 P), S( 3 P), Se( 3 P), and Te( 3 P) with alkenes: Application of perturbation frontier molecular orbital theory, correlations, and structure–activity relations (SARs)
Author(s) -
Pfrang Christian,
King Martin D.,
CanosaMas Carlos E.,
Wayne Richard P.
Publication year - 2006
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.20156
Subject(s) - chemistry , alkene , gas phase , logarithm , kinetic energy , phase (matter) , kinetics , computational chemistry , thermodynamics , analytical chemistry (journal) , organic chemistry , physics , mathematical analysis , mathematics , quantum mechanics , catalysis
The kinetics of the reactions of the atoms O( 3 P), S( 3 P), Se( 3 P), and Te( 3 P) with a series of alkenes are examined for correlations relating the logarithms of the rate coefficients to the energies of the highest occupied molecular orbitals (HOMOs) of the alkenes. These correlations may be employed to predict rate coefficients from the calculated HOMO energy of any other alkene of interest. The rate coefficients obtained from the correlations were used to © 2006 Wiley Periodicals, Inc. Int J Chem Kinet 38: 351–356, 2006