Original scientific paper

On the Vibrational Interlacing Rule in Deuterated Thiophene: I. Out-of-plane Vibrations

Antonija Tomić ; Ruđer Bošković Institute, P.O. Box 180, HR-10002 Zagreb, Croatia
Tomislav P. Živković ; Ruđer Bošković Institute, P.O. Box 180, HR-10002 Zagreb, Croatia

Abstract

According to the interlacing rule, if A and Bτ are two molecules which differ by a single isotopic substitution at atomic site τ, vibrational frequencies of a molecule A are interlaced with the vibrational frequencies of molecule Bτ. This rule is valid within the harmonic approximation, and in the case of planar
molecules one has two interlacing rules, one for in-plane and another for out-of-plane frequencies. The validity of this rule is verified for theoretical and experimental out-of-plane frequencies of thiophene and deuterated thiophene molecules. This rule can help to analyze vibrational spectra, especially in assignments of experimental frequencies to various vibrational types.

Keywords

vibrational isotope effect; deuterated thiophenes; out-of-plane vibrations; interlacing rule; Low rank perturbation

Hrčak ID:

39677

URI

https://hrcak.srce.hr/39677

Publication date:

15.7.2009.

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