Abstract
We have used the DFT/B3LYP method with 6-31G*(**) basis sets for analysis of the vibrational spectra and geometric structure of pyrrole, furan, thiophene, and selenophene in the anharmonic approximation. We have determined the influence of resonance effects on the nature of the vibrational states.
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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 74, No. 2, pp. 153–156, March–April, 2007.
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Él’kin, P.M., Pulin, O.V. & Dzhalmukhambetova, E.A. Anharmonic analysis of vibrational states for five-membered heterocyclic compounds. J Appl Spectrosc 74, 169–173 (2007). https://doi.org/10.1007/s10812-007-0026-7
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DOI: https://doi.org/10.1007/s10812-007-0026-7