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DFT Structure Optimization and Vibrational Spectra of the Photochromic 2-(2′,4′-dinitrobenzyl)pyridine

Domenii publicaţii > Fizica + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: C. Floare, S. Astilean, M. Bogdan, O. Cozar

Editorial: Rom. J. Phys., 50(7-8), p.815, 2005.


Ab initio density functional calculations were performed on the CH2 pale yellow stable tautomer of 2-(2′,4′-dinitrobenzyl)pyridine and on his photoinduced dark blue NH tautomer. We used B3LYP hybrid functional with 6-31G(d), 6-31G** and 6-31++G** basis sets. Good agreement is found between the calculated and experimental structures and vibrational spectra. The discrepancies are associated with the fact that the experimental values are obtained from a crystal, the theoretical ones being calculated in the gas phase.

Cuvinte cheie: 2-(2',4'-dinitrobenzyl)pyridine, alpha-DNBP, photochemistry, ab initio calculations, DFT, vibrational spectra