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

Tomić, Antonija; Živković, Tomislav (2009) On the Vibrational Interlacing Rule in Deuterated Thiophene: I. Out-of-plane Vibrations. Croatica Chemica Acta, 82 (2). pp. 561-566. ISSN 0011-1643

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According to the interlacing rule, if A and B(tau) are two molecules which differ by a single isotopic substitution at atomic site tau, vibrational frequencies of a molecule A are interlaced with the Vibrational frequencies of molecule B(tau). 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.

Item Type: Article
Uncontrolled Keywords: vibrational isotope effect; deuterated thiophenes; out-of-plane Vibrations; interlacing rule; Low rank perturbation; density-functional theory; scaling factors; force-fields; frequencies; molecules; fragment; spectra; bonds
Subjects: NATURAL SCIENCES > Chemistry
Divisions: Division of Physical Chemistry
Project titleProject leaderProject codeProject type
Razvoj matematičkih metoda za opis strukture, dinamike i reaktivnosti molekula[53240] Darko Babić098-0982915-2942MZOS
Depositing User: Tomislav Živković
Date Deposited: 22 Oct 2013 08:09

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