2012
DOI: 10.1002/jcc.23029
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A quantum chemical calculation on Fe(CO)5 revealing the operation of the Dewar–Chatt–Duncanson model

Abstract: A nonstandard computational scheme has been applied to calculate Fe(CO)(5) with the aim to illustrate the operation of the Dewar-Chatt-Duncanson model by computation. A full configuration interaction (CI) calculation in an active space has been performed. The active space is built from naturally localized molecular orbitals (NLMOs) localized in bond regions or forming lone pairs. For selecting this active space, Weinhold's perturbation theory formulated in the natural bond orbital (NBO) space has been applied.… Show more

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Cited by 3 publications
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“…The utility of this approach has been illustrated elsewhere. [52] The three neutral M(CO) 6 complexes (vida supra, M=Cr, Mo, and W) have unusually low occupation numbers, and they also contain classically strong π-acceptor ligands. This poses two questions: first, can we easily locate ϕ i (0) (a metal d-orbital-based NBO) and ϕ j* (0) (a ligand π* NBO), and second, are the energy lowerings ( ) for those interactions appreciably large compared to other complexes containing strong π*acceptors, but with occupations close to unity?…”
Section: Nos Assignments: What Really Workmentioning
confidence: 99%
“…The utility of this approach has been illustrated elsewhere. [52] The three neutral M(CO) 6 complexes (vida supra, M=Cr, Mo, and W) have unusually low occupation numbers, and they also contain classically strong π-acceptor ligands. This poses two questions: first, can we easily locate ϕ i (0) (a metal d-orbital-based NBO) and ϕ j* (0) (a ligand π* NBO), and second, are the energy lowerings ( ) for those interactions appreciably large compared to other complexes containing strong π*acceptors, but with occupations close to unity?…”
Section: Nos Assignments: What Really Workmentioning
confidence: 99%