Abstract
This article reports the results of the study aimed to investigate the components of the crude Disulfide Oil (DSO) received from Tengiz Gas Processing Plant (Tengiz GPP). Based on the results of Mass Spectrometry and additional methods of quantum chemical analysis, DSO was determined to be a mixture of dialkylsulfides. Specifically, we were able to identify the presence of dimethyl-, methylethyl-, and diethylsulfides, with characteristic C 2 -C 4 carbohydrate chain. Rational use of DSO components is essential for successful identification of disulfides. Identification of disulfides, in turn, is impossible without application of modern techniques of physicochemical and quantum chemical analysis. This article reports the exit orderand additional physicochemical characteristics of investigated DSO components. Specifically, molecular parameters of investigated components were identified and were shown to have a following structure: Alk`-S`-S`-Alk``(I)-(III). Second Order Moller PlessetPertrubation Theory (MP2) was used to determine the geometry and electronic structure of Alk-S-S-Alk` (I)-(III) disulfides. Molecular and radical geometry optimization was carried out using the 6-31G* basis set. Additionally, determination of individual disulfide points was completed using the correlation-consistent Dunning`s basis set. Vibrational frequencies characteristic to S-S, S-H, and S-C bonds were also analyzed in investigated (I)-(III) disulfides, where each frequency was given an intensity value in the brackets. Geometry and electron structure of investigated components in Disulfide Oil were calculated and results were used as a basis for theoretical investigation of chemical metamorphisms of these sulfide-containing organic compounds. Therefore, by applying methods of Mass Spectrometry and quantum chemical analysis, we were able to successfully identify dialkylsulfidesin disulfide crude oil, with characteristic C 2 -C 4 carbohydrate chains.