Gas-phase rate coefficients for the reactions of O(3P), S(3P), Se(3P), and Te(3P) with alkenes: Application of perturbation frontier molecular orbital theory, correlations, and structure–activity relations (SARs)

The kinetics of the reactions of the atoms O(3P), S(3P), Se(3P), and Te(3P) 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 [ABSTRACT FROM AUTHOR]