Bonding of Seven Carbonyl Groups to a Single Metal Atom: Theoretical Study of M(CO) (M = Ti, Zr, Hf; n = 7, 6, 5, 4).

The equilibrium geometries, thermochemistry, and vibrational frequencies of the homoleptic metal-carbonyls of the group 4 elements, M(CO) (M = Ti, Zr, Hf; n = 7, 6, 5, 4) were predicted using density functional theory. Analogous M(CO) structures were found for all three metals. The global minima for...

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Bibliographic Details

Published in:	Journal of the American Chemical Society Vol. 130; no. 24; pp. 7756 - 7761
Main Authors:	Qiong Luo, Qian-Shu Li, Zhong Heng Yu, Yaoming Xie, King, R. Bruce, Schaefer III, Henry F.
Format:	Article
Published:	American Chemical Society 6/18/2008
Subjects:	Metals Thermochemistry Density functionals Functional analysis Atoms
Online Access:	View this record in EBSCOhost