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The Reliability of Quantum Mechanical Predictions of Chemical Reactivity
Author(s) -
Klopman Gilles
Publication year - 1980
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.198000040
Subject(s) - chemistry , reactivity (psychology) , quantum chemical , reliability (semiconductor) , quantum , computational chemistry , mechanism (biology) , hydrogen , reaction mechanism , chemical physics , organic chemistry , thermodynamics , molecule , catalysis , quantum mechanics , medicine , power (physics) , physics , alternative medicine , pathology
The reliability of the predictions of quantum mechanical methods is critically examined in selected areas of chemical reactivity. Several examples are discussed, including the mechanism and conformation of reaction products, the stability of carbocationic intermediates and the formation of hydrogen bonded species.