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- W2573488006 abstract "Abstract The bonding in the ethyne adduct W 2 ( μ -C 2 H 2 )( μ -ONp) 2 (ONp) 6 (Np=CH 2 t Bu) has been examined by various computational methods [Extended Huckel (EHMO), Fenske–Hall, and Gaussian 92 RHF (Restricted Hartree–Fock) and density functional (Becke-3LYP) calculations] employing the model compound W 2 ( μ -C 2 H 2 )( μ -OH) 2 (OH) 6 . EHMO and Fenske–Hall calculations suggest, based on total orbital energy, that a μ -parallel ethyne geometry should have the lowest energy, although traditional frontier orbital arguments agree with the observance of a skewed acetylene bridge. Gaussian 92 computations reproduce the non-perpendicular/non-parallel μ -C 2 H 2 geometry in close agreement to that observed in the solid-state (X-ray) structure, which leads us to suggest that the distortion is not sterically imposed by the attendant alkoxide ligands. The observed geometry can be rationalized in terms of Jahn–Teller distortional stabilization from either the μ -parallel or μ -perpendicular mode, i.e., the geometry is favored on electronic grounds, though the potential energy surface is rather shallow. These results are discussed in terms of previous studies of the addition of alkynes to d 3 –d 3 dinuclear complexes of tungsten and in terms of relationships between d 2 -W(OR) 4 and d 8 -Os(CO) 4 fragments." @default.
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- W2573488006 date "1998-01-01" @default.
- W2573488006 modified "2023-10-05" @default.
- W2573488006 title "The non-perpendicular and non-parallel alkyne bridge in W2(μ-C2H2)(μ-OCH2tBu)2(OCH2tBu)61Dedicated to Professor Ken Wade, FRS, on the occasion of his 65th birthday.1" @default.
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- W2573488006 doi "https://doi.org/10.1016/s0022-328x(97)00536-6" @default.
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