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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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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
Publication: Journal of Molecular Structure: THEOCHEM
Publisher: Elsevier Science BV
Additional Information: Copyright for this article belongs to Elsevier.
Keywords: Non-classical carbonyl;Force approach;Binding;Antibinding;Non-binding
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 08 Nov 2005
Last Modified: 19 Sep 2010 04:21
URI: http://eprints.iisc.ac.in/id/eprint/3960

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