CEQUINOR 05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
Experimental and theoretical conformational studies on diallyl sulfide
Autor/es:
BRYAN E. ARANGO HOYOS; ROSANA M. ROMANO
Revista:
JOURNAL OF MOLECULAR STRUCTURE
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Año: 2019 vol. 1182 p. 9842 - 9850
ISSN:
0022-2860
Resumen:
The conformational properties of diallyl sulfide (DAS), CH2CHCH2SCH2CHCH2 , were studied with DFT methods. Eleven structures were found as potential energy minima with the B3LYP/6-31G(d,p) approximation. The transition states between the minima were also characterized. The experimental FTIR spectra of gas, liquid, and Ar-matrix samples and Raman spectrum of liquid diallyl sulphide were measured and interpreted in terms of four conformers in equilibrium. The conformational composition at ambient temperature, according to the B3LYP/6-31G(d,p) approximation, is 52, 19, 16 and 13% for conformers I to IV, respectively.
