On the vibrational interlacing rule in deuterated thiophenes : I. Out-of-plane vibrations (CROSBI ID 151276)
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Tomić, Antonija ; Živković, Tomislav
engleski
On the vibrational interlacing rule in deuterated thiophenes : I. Out-of-plane vibrations
According to the interlacing rule, if A and B_t are two molecules which differ by a single isotopic substitution at atomic site t, vibrational frequencies of a molecule A are interlaced with the vibrational frequencies of molecule B_t. 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.
vibrational isotope effect; deuterated thiophenes; out-of-plane vibrations; interlacing rule; low rank perturbation
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