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Quantum theory of aromatic hydrocarbon carcinogenesis
Author(s) -
Herndon William C.
Publication year - 2009
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/qua.560080717
Subject(s) - valence bond theory , reactivity (psychology) , computational chemistry , chemistry , hydrocarbon , valence (chemistry) , quantum , quantum chemical , quantum chemistry , linear combination of atomic orbitals , bond order , thermodynamics , quantum mechanics , molecule , physics , bond length , organic chemistry , density functional theory , molecular orbital , medicine , alternative medicine , supramolecular chemistry , pathology , basis set
Early history of the quantum‐mechanical approach to the elucidation of the mechanisms of chemical carcinogenesis is presented in outline form. It is concluded that the K. L reactivity region theory still provides a good working hypothesis for theoretical evaluation. Experimental indices of carcinogenicity are then shown to correlate with a straightforward kinetic model that uses K, L ‐region Pauling bond orders as reactivity parameters. The bond order calculations are found to correlate precisely with SCF‐LCAO‐MO results, and are derived on the basis of a highly simplified valence‐bond approach.
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