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Issue 4, 2001
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Theory predicts that the weaker π-accepting ligand diaminoborylene occupies the equatorial position in (OC)4Fe–B(NH2): theoretical study of (OC)4Fe–B(NH2) and (OC)4Fe–BH

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Abstract

Quantum chemical calculations at the NL-DFT (BP86, B3LYP) and CCSD(T) levels of theory predicted that the borylene ligand in (OC)4Fe–B(NH2) occupies the equatorial position, while the axial and equatorial forms of the parent compound (OC)4Fe–BH are energetically nearly degenerate. The axial isomer (OC)4Fe–B(NH2) is a transition state on the potential energy surface. Charge and energy analysis of the bonding situation suggests that the borylene ligands are rather strong π acceptors. The strengths of the Fe→BR (R = NH2 or H) π-back donation in the axial and equatorial plane are very different from each other which yields very different bond lengths and bond angles of the axial and equatorial CO ligands. The calculations show that B(NH2) is a weaker π-accepting ligand than BH, which contradicts the qualitative rule that the equatorial position is occupied by the better π acceptor.

Graphical abstract: Theory predicts that the weaker π-accepting ligand diaminoborylene occupies the equatorial position in (OC)4Fe–B(NH2): theoretical study of (OC)4Fe–B(NH2) and (OC)4Fe–BH [ ]

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Publication details

The article was received on 31 Jul 2000, accepted on 18 Dec 2000 and first published on 26 Jan 2001


Article type: Paper
DOI: 10.1039/B006180H
J. Chem. Soc., Dalton Trans., 2001, 434-440

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    Theory predicts that the weaker π-accepting ligand diaminoborylene occupies the equatorial position in (OC)4Fe–B(NH2): theoretical study of (OC)4Fe–B(NH2) and (OC)4Fe–BH

    Y. Chen and G. Frenking, J. Chem. Soc., Dalton Trans., 2001, 434
    DOI: 10.1039/B006180H

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