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Anharmonic analysis of vibrational states for five-membered heterocyclic compounds |
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| Authors: | P M Él’kin O V Pulin E A Dzhalmukhambetova |
| Institution: | (1) Technology Institute of Saratov State Technical University, 17 pl. Svobody, Engel’s, 413100, Russia |
| 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. __________ Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 74, No. 2, pp. 153–156, March–April, 2007. |
| Keywords: | calculation of anharmonic vibrational spectra of pyrrole furan thiophene structural dynamic model anharmonic constants Fermi resonance intensities of IR and Raman spectra |
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