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: Accepted: 28 September 2009; Published Online: 14 Jan 2010; Año: 2009
ISSN:
0020-7608
Resumen:
The recently published results of a theoretical calculation of the physicochemical 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), are compared with our experimental results. The CHIH-DFT-calculated IR spectra of both compounds are also compared with those obtained using relatively simple RHF calculations. It is concluded that, in these cases, the improvements claimed for the new model chemistry are marginal. The IR spectra of three new derivatives of 1,2,5-thiadiazole are also reported and calculated.
