THEORETICAL PREDICTIONS OF THE STRUCTURE AND VIBRATIONAL INFRARED FREQUENCIES OF 2,2′-DICHLORODIETHYL SULFIDE AND HYDROLYSIS PRODUCTS

Abstract

We report the computed equilibrium geometries and vibrational infrared frequencies for 2,2′-dichlorodiethyl sulfide and six related hydrolysis products, utilizing the HF/6-311G** and MP2/6-31G* levels of theory. A comparison of the calculated frequencies to the corresponding experimental data yields correction factors for the vibrational modes. In general, we find the use of larger basis sets tends to improve the consistency of the correction factors while inclusion of electron correlation tends to improve their accuracy. The agreement between the experimental and calculated data enables us to make predictions about the major features of the infrared spectra of the hydrolysis species for which no infrared data have been reported.

Key Words:

• Spectra
• Vibrational
• Infrared
• Frequencies
• Intensities
• sulfides.