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A unified theory of the stability of benzenoid hydrocarbons
Author(s) -
Cioslowski J.
Publication year - 1987
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.560310404
Subject(s) - formalism (music) , invariant (physics) , homo/lumo , stability (learning theory) , computational chemistry , density functional theory , topology (electrical circuits) , physics , statistical physics , mathematics , chemistry , quantum mechanics , computer science , molecule , combinatorics , art , musical , machine learning , visual arts
Abstract The spectral density operator technique is proved to be a convenient tool for derivation of approximate topological formulae for total pi‐electron energy ( E pi ) of benzenoid hydrocarbons ( BH s). Developed mathematical formalism points out a common origin of three different measures for the stability of BH s, namely: resonance energy (RE), number of Kekule structures (K) and HOMO ‐ LUMO separation ( X HL ). In turn, a novel topological invariant corresponding to “normalized” RE is derived. Numerical calculations for a representative set of BH s demonstrate effectiveness of the present approach. Various approaches to an estimation of BH stabilities are discussed.