The Physical and Electronic Structure of M2 Quadruply Bonded Complexes: A Density Functional Theory Study |
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| Authors: | Malcolm H. Chisholm Jason S. D’Acchioli Christopher M. Hadad |
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| Affiliation: | (1) Department of Chemistry, The Ohio State University, 100 W. 18th Avenue, Columbus, OH 43210-1185, USA;(2) Department of Chemistry, University of Wisconsin-Stevens Point, 2001 Fourth Avenue, Stevens Point, WI 54481-1911, USA |
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| Abstract: | ![]()
The electronic structures and the physical properties (vertical excitation energies, vibrational stretching frequencies, and bond lengths) of a variety of M–M quadruply bonded (M = Mo, W) complexes are investigated using density functional theory (DFT). By utilizing a variety of pure and hybrid exchange-correlation (XC) functionals and a number basis sets, we are able to recommend a theoretical methodology for most efficiently probing the electronic structures of homoleptic M2(O2CR)4 and bridged M2(O2C-X-CO2)M2 (R = organic group, typically H; X = conjugated organic group) complexes. |
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| Keywords: | Density functional theory metal– metal quadruple bonds time-dependent density functional theory paddlewheel complexes |
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