An experimental and quantum chemical vibrational study of normal and deuterated 1,1,1-trichlorodimethyl sulfide

L. E. FERNÁNDEZ; A. BEN ALTABEF; E. L. VARETTI

JOURNAL OF MOLECULAR STRUCTURE

ELSEVIER SCIENCE BV

Año: 1998 vol. 444 p. 227 - 234

0022-2860

l,l,l-trichlorodimethyl sulfide, CC13SCH3, was studied as a liquid in its normal and deuterated forms using infrared and Raman techniques in the range 4000-50 cm -~. Optimized geometric parameters were obtained by means of Hartree-Fock and density functional methods, which served also to calculate the corresponding force field and normal modes of vibration. These theoretical results were used in the interpretation of the experimental measurements. © 1998 Elsevier Science B.V.