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Structure‐Resonance Theory for π‐Hydrocarbon Iron Tricarbonyl Complexes
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.198000083
Subject(s) - chemistry , resonance (particle physics) , computational chemistry , hydrocarbon , ion , atomic orbital , chemical physics , ligand (biochemistry) , atomic physics , quantum mechanics , organic chemistry , physics , biochemistry , receptor , electron
Abstract Structure‐resonance theory is applied to transition metal π ligand complexes. This theory leads to specific, quantitative predictions of bond orders, charge distributions in ions, and relative stabilities of ground state species or reaction intermediates. In applications to hydrocarbon systems, numerical results correlate precisely with experimental properties, and with results of LCAO‐MO‐SCF calculations. Initial extensions to iron tricarbonyl derivatives are described herein. A unique advantage of structure‐resonance theory is that it can be applied rapidly by hand calculation, allowing numerous applications with little labor. The orbital basis for describing iron complexes allows one to use graph‐theoretical algorithms to further simplify the theoretical formulism.