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On the vibrational interlacing rule in deuterated benzenes: I. Out-of-plane vibrations

Živković, Tomislav (2007) On the vibrational interlacing rule in deuterated benzenes: I. Out-of-plane vibrations. Croatica Chemica Acta, 80 (3-4). pp. 547-555. ISSN 0011-1643

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Abstract

If A and B-tau are two molecules that differ by a single isotopic substitution then in the harmonic approximation vibrational frequencies of molecule A are interlaced with vibrational frequencies of molecule B-tau. This interlacing rule is a generalization of the well-known order rule. In the case of planar molecules, the interlacing rule applies separately to in-plane and to out-of-plane vibrations. This rule is particularly simple in the case of out-of-plane vibrations. The validity of the interlacing rule is verified for benzene and deuterated benzene molecules. Violation of this rule indicates (very unlikely) strong anharmonicity effects, or (more likely) erroneous vibrational assignments and/or erroneous experimental data. Hence this rule can help to analyze vibrational spectra, in particular in the assignments of experimental frequencies to various vibrational types.

Item Type: Article
Uncontrolled Keywords: deuterated benzenes; interlacing rule; order rule; out-of-plane vibrations; rank perturbation method; harmonic-analysis; large systems; molecular-dynamics; fragment; bonds
Subjects: NATURAL SCIENCES > Chemistry
Divisions: Division of Physical Chemistry
Projects:
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: 25 Oct 2013 12:31
Last Modified: 14 Feb 2014 15:07
URI: http://fulir.irb.hr/id/eprint/845

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