AN ACCURATE EVALUATION OF ACTIVATION BARRIERS FOR HYDROGEN ABSTRACTION REACTIONS WITH BECKES 88 DENSITY FUNCTIONAL THEORY AND HIGH-LEVEL G1 AND G2 AB INITIO METHODS

摘要

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 DET 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(2d, 2p) should be the method of choice for the DFT study of hydrogen radical abstraction reactions with small radicals. (C) 1997 John Wiley & Sons, Inc. [References: 34]