Abstract
Department of Cosmetic Science, Joongbu University, Geumsan, Chungnam 312-702, KoreaReceived April 15, 2011, Accepted August 2, 2011Key Words : Reaction intermediate(s), Pentachlorophenol, Atomic chargeWith the availability of rapid ab initio calculations formolecules with small computers, it is now possible to obtainvery accurate molecular structural parameters, total energiesand atomic charges with relatively high basis sets. It wasvery valuable to predict the reaction site(s) of oxidationreactions with these data.
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