Artículo
TD-DFT calculations of UV absorption bands and their intensities in the spectra of some tetrahydroquinolines
Cooke, María Victoria
; Malvacio, Ivana
; Peláez, Walter José
; Pepino, Ana Julieta
; Mazzieri, Maria Rosa; Argüello, Gustavo Alejandro
Fecha de publicación:
04/03/2015
Editorial:
Royal Society of Chemistry
Revista:
Royal Society of Chemistry Advances
ISSN:
2046-2069
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
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 π → π* 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 → π* 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.
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Articulos(INFIQC)
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Citación
Cooke, María Victoria; Malvacio, Ivana; Peláez, Walter José; Pepino, Ana Julieta; Mazzieri, Maria Rosa; et al.; TD-DFT calculations of UV absorption bands and their intensities in the spectra of some tetrahydroquinolines; Royal Society of Chemistry; Royal Society of Chemistry Advances; 5; 4-3-2015; 26255-26262
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