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Theoretical verification and extension of the McKean relationship between bond lengths and stretching frequencies
Department of Theoretical Chemistry, Göteborg University.
1999 (English)In: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 485-486, p. 385-407Article in journal (Refereed) Published
Abstract [en]

Vibrational spectra contain explicit information on the electronic structure and the bonding situation of a molecule, which can be obtained by transforming the vibrational normal modes of a molecule into appropriate internal coordinate modes, which are localized in a fragment of the molecule and which are associated to that internal coordinate that describes the molecular fragment in question. It is shown that the adiabatic internal modes derived recently (Int. J. Quant. Chem., 67 (1998) 1) are the theoretical counterparts of McKean's isolated CH stretching modes (Chem. Soc. Rev., 7 (1978) 399). Adiabatic CH stretching frequencies obtained from experimental vibrational spectra can be used to determine CH bond lengths with high accuracy. Contrary to the concept of isolated stretching frequencies a generalization to any bond of a molecule is possible as is demonstrated for the CC stretching frequencies. While normal mode frequencies do not provide a basis to determine CC bond lengths and CC bond strengths, this is possible with the help of the adiabatic CC stretching frequencies. Measured vibrational spectra are used to describe different types of CC bonds in a quantitative way. For CH bonds, it is also shown that adiabatic stretching frequency leads to the definition of an ideal dissociation energy, which contrary to the experimentally determined dissociation energy is a direct measure of the bond strength. The difference between measured and ideal dissociation energies gives information on stabilization or destabilization of the radicals formed in a dissociation process

Place, publisher, year, edition, pages
1999. Vol. 485-486, p. 385-407
Identifiers
URN: urn:nbn:se:ltu:diva-5516DOI: 10.1016/S0022-2860(99)00093-9Local ID: 3a32a695-8d6a-49bd-ab5e-7766d76f0a53OAI: oai:DiVA.org:ltu-5516DiVA, id: diva2:978390
Note
Upprättat; 1999; 20130312 (andbra)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2017-11-24Bibliographically approved

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Larsson, Andreas

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