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An accurate evaluation of activation barriers for hydrogen abstraction reactions with Becke's 88 density functional theory and high‐level G1 and G2 ab initio methods
Author(s) -
Jursic Branko S.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)65:1<75::aid-qua8>3.0.co;2-y
Subject(s) - density functional theory , hydrogen atom abstraction , radical , ab initio , chemistry , computational chemistry , abstraction , hydrogen , ab initio quantum chemistry methods , molecule , organic chemistry , philosophy , epistemology
The activation barriers for computationally difficult radical abstraction reactions with small radicals were studied with Becke's 88 density functional theory (DFT) and G1 and G2 ab initio methods. Although many DFT methods produced negative activation barriers, Becke's 88 DFT methods generated activation barriers which are even closer to experimental values than are ones computed by the G2 ab initio method. Therefore, it was suggested that HFB/6‐311G(2 d , 2 p ) should be the method of choice for the DFT study of hydrogen radical abstraction reactions with small radicals. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65 : 75–82, 1997