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Structure‐Resonance Theory. A Review of Applications to π ‐Hydrocarbon Systems
Author(s) -
Herndon William C.
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.198000082
Subject(s) - chemistry , hydrocarbon , resonance (particle physics) , linear combination of atomic orbitals , computational chemistry , chemical physics , charge (physics) , statistical physics , density functional theory , atomic physics , quantum mechanics , organic chemistry , physics , basis set
Studies of structure‐resonance theory applied to π‐hydrocarbon systems are reviewed. The theory leads to quickly obtainable quantitative predictions of bond orders, charge distributions, and relative stabilities of ground state species or reaction intermediates. Numerical results correlate precisely with experimental properties, and with results of LCAO‐MO‐SCF calculations.