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Atomic‐orbital‐symmetry based σ‐, π‐, and δ‐decomposition analysis of bond orders
Author(s) -
Sizova Olga V.,
Skripnikov Leonid V.,
Sokolov Alexander Yu,
Sizov Vladimir V.
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.21978
Subject(s) - homonuclear molecule , heteronuclear molecule , chemistry , covalent bond , molecule , bond order , transition metal , computational chemistry , crystallography , bond length , organic chemistry , catalysis
The atomic‐orbital‐symmetry based (AOSB) scheme for the decomposition of Mayer and Wiberg bond orders into σ‐, π‐, and δ‐components is used to investigate different types of covalent bonds. Four series of compounds are studied: simple molecules with homonuclear bonds, inorganic molecules with polar heteronuclear bonds, [Ru(CN) 5 (XY)] q transition metal complexes with π‐acceptor ligands, and dimetal complexes with multiple metal–metal bonds. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009