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# $(QCO)^{+}$ as the model for bonding in non-classical carbonyls: a force approach study

Das, Bidisa and Sebastian, KL and Samuelson, AG (2005) $(QCO)^{+}$ as the model for bonding in non-classical carbonyls: a force approach study. In: Journal of Molecular Structure: THEOCHEM, 130 (1-3). pp. 69-83.

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## Abstract

As a model for non-classical metal carbonyls, we investigate CO in presence of a unit positive charge placed at different distances along the bond axis. We use the force approach, to look into the nature of the individual molecular orbitals. We find that in free CO the HOMO(\sigma(3)) is antibinding. As the positive charge approaches form carbon side, \sigma(l) and degenerate 77 orbitals become more binding,while \sigma(2) and \sigma(3) become more antibinding. The overall effect is more binding resulting in a shorter C-O bond. If the charge approaches from oxygen side, then \sigma(l), \sigma(3) and degenerate piorbitals become less binding, while \sigma(2) becomes slightly more binding, resulting in a lengthening of C-O bond.

Item Type: Journal Article Copyright for this article belongs to Elsevier. Non-classical carbonyl;Force approach;Binding;Antibinding;Non-binding Division of Chemical Sciences > Inorganic & Physical Chemistry 08 Nov 2005 19 Sep 2010 04:21 http://eprints.iisc.ernet.in/id/eprint/3960

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