INIFTA 05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
On experimental vs. theoretically calculated properties of thiadiazole derivatives
Autor/es:
ENRIQUE JULIO VASINI; MARÍA VIRGINIA MIRÍFICO; JOSÉ ALBERTO CARAM
Revista:
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Editorial:
JOHN WILEY & SONS INC
Referencias:
Lugar: New York; Año: 2011 vol. 111 p. 1879 - 1884
ISSN:
0020-7608
Resumen:
The recently published results of a theoretical calculation of thephysicochemical properties of acenaphtho[1,2-c]- and phenanthro[9,10-c]-1,2,5-thiadiazole 1,1-dioxide, using a modified density functional theory (CHIH-DFT), arecompared with our experimental results. The CHIH-DFT-calculated IR spectra of bothcompounds are also compared with those obtained using relatively simple RHFcalculations. It is concluded that, in these cases, the improvements claimed for the newmodel chemistry are marginal. The IR spectra of three new derivatives of 1,2,5-thiadiazole are also reported and calculated.
