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The Unusual Fluxional Structure of Tetramethyloxotungsten: Quantum Chemical Structure Predictions for the d 0 and d 1 Complexes [MOR 4 ] (M=W, Re; R=H, CH 3 )
Author(s) -
Kaupp Martin
Publication year - 1998
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(19981002)4:10<2059::aid-chem2059>3.0.co;2-4
Subject(s) - quantum chemical , symmetry (geometry) , ab initio , chemistry , maxima and minima , computational chemistry , crystallography , square pyramidal molecular geometry , density functional theory , simple (philosophy) , molecular physics , physics , molecule , crystal structure , mathematics , geometry , organic chemistry , philosophy , mathematical analysis , epistemology
Not conventional square pyramidal structures but a fluxional behavior with novel types of low‐symmetry minima (see figure) are predicted by density functional and ab initio calculations for the seemingly simple organometallic d 0 complex [WO(CH 3 ) 4 ] and the even simpler model system [WOH 4 ]. The calculations provide detailed structure and energy data as well as some NMR and IR spectroscopic predictions for these interesting species and their d 1 counterparts [ReOR 4 ] (R = H, CH 3 ). The discussion relates these compounds to other known low‐symmetry d 0 and d 1 species and suggests further areas in which to seek unusual structures.