CEQUINOR 05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
Experimental and theoretical vibrational study of methylene bis(thiocyanate), CH2(SCN)2. A comparison with thiocyanogen, (SCN)2
Autor/es:
L. E. FERNÁNDEZ; A. A. GÓMEZ; R. M. TÓTARO; A. C. CORONEL; E. L. VARETTI
Revista:
SPECTROCHIMICA ACTA A: MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Editorial:
ELSEVIER
Referencias:
Lugar: Amsterdam; Año: 2013 p. 233 - 240
ISSN:
0584-8539
Resumen:
The
infrared and Raman spectra of methylene
bis(thiocyanate), CH2(SCN)2, were
obtained. The observed bands were assigned to the different normal modes of
vibration using the results of a DFT calculation of the molecular vibrational
properties. These results and the
experimental data were used to define a Scaled Quantum Mechanics force field
for the molecule. A similar treatment was applied to the thiocyanogen molecule,
(SCN)2, for which the experimental
frequencies were already reported in the literature. The sets of internal force
constants for both molecules show very similar values.
