A theoretical study of fluorine atom and fluoride ion attack on methane and silane

…, LW Burggraf, MS Gordon, KK Baldridge

Index: Davis, Larry ,P.; Burggraf, Larry, W.; Gordon, Mark, S.; Baldridge, Kim, K. Journal of the American Chemical Society, 1985 , vol. 107, # 15 p. 4415 - 4419

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Citation Number: 43

Abstract

Abstract: We have performed MNDO and ab initio calculations for reactions of fluorine atom attack on methane and silane and, in addition, fluoride ion attack on the same molecules in the case of MNDO. We modeled both substitution and abstraction reactions in each case. Results were compared with experimental data, where available. Comparisons show that MNDO usually does as well as the ab initio methods in reproducing experimental values ...