INFIQC   05475
INSTITUTO DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Unidad Ejecutora - UE
artículos
Título:
TD-DFT calculations of UV absorption bands and their intensities in the spectra of some tetrahydroquinolines.
Autor/es:
COOKE, M. V.; MALVACIO, I.; PELÁEZ, W. J.; PEPINO, A. J.; MAZZIERI, M. R.; ARGÜELLO, G.A.
Revista:
Royal Society of Chemistry Advances
Editorial:
Royal Society of Chemistry
Referencias:
Lugar: CAMBRIDGE; Año: 2015 vol. 5 p. 26255 - 26262
ISSN:
2046-2069
Resumen:
A detailed analysis of the MOs involved in electronic transitions in UV spectra as well as a conformational study of 1-benzenesulfonyl-1,2,3,4-tetrahydroquinoline (BSTHQs) derivatives have been carried out using the TD-DFT (B3LYP/6-31+G(d,p)) method. Based on experimental solvent effects and theoretical investigations the long-wavelength bands have been assigned to p / p* transitions caused by HOMO?LUMO intramolecular charge transfer from the tetrahydroquinoline fragment (THQ) to the benzenesulfonyl moiety (BS). Nevertheless, for the NO2 derivative the HOMO?LUMO transition was found to be forbidden. In this case the long-wavelength band has been associated to an n / p* transition. Good correlation of theoretical and experimental data for the energy transitions and the molar extinction coefficients of the compounds studied has been obtained and is presented for the first time.