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A Computational Study of Two‐State Conformational Changes in 16‐Electron [CpW(NO) (L)] Complexes (L=PH 3 , CO, CH 2 , HCCH, H 2 CCH 2 )
Author(s) -
Smith Kevin M.,
Poli Rinaldo,
Legzdins Peter
Publication year - 1999
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/(sici)1521-3765(19990503)5:5<1598::aid-chem1598>3.0.co;2-w
Subject(s) - singlet state , spin states , spin crossover , spin (aerodynamics) , crystallography , chemistry , hypersurface , ligand (biochemistry) , triplet state , electron , molecular physics , atomic physics , physics , molecule , mathematics , inorganic chemistry , thermodynamics , excited state , quantum mechanics , pure mathematics , biochemistry , receptor , organic chemistry
High‐spin and low‐spin [CpW(NO) (L)] complexes are calculated to be remarkably close in energy. Several critical conformational changes in the singlet compounds are predicted to proceed more readily by spin crossover to the triplet hypersurface. The relationships between spin state, π bonding, ligand orientation, and geometry at W are explored.