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Role of s-p orbital mixing in the bonding and properties of second-period diatomic molecules.
2008 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 112, no 11, 2437-46 p.Article in journal (Refereed) Published
Abstract [en]

Qualitative molecular orbital theory is widely used as a conceptual tool to understand chemical bonding. Symmetry-allowed orbital mixing between atomic or fragment orbitals of different energies can greatly complicate such qualitative interpretations of chemical bonding. We use high-level Amsterdam Density Functional calculations to examine the issue of whether orbital mixing for some familiar second-row homonuclear and heteronuclear diatomic molecules results in net bonding or antibonding character for a given molecular orbital. Our results support the use of slopes of molecular orbital energy versus bond distance plots (designated radial orbital-energy slope: ROS) as the most useful criterion for making this determination. Calculated atomic charges and frontier orbital properties of these molecules allow their acid-base chemistry, including their reactivities as ligands in coordination chemistry, to be better understood within the context of the Klopman interpretation of hard and soft acid-base theory. Such an approach can be extended to any molecular species.

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2008. Vol. 112, no 11, 2437-46 p.
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URN: urn:nbn:se:uu:diva-202807DOI: 10.1021/jp710328fPubMedID: 18303869OAI: oai:DiVA.org:uu-202807DiVA: diva2:633702
Available from: 2013-06-27 Created: 2013-06-27 Last updated: 2017-12-06

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Klemm, William L

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