Study on the unknown usages of Methyl disulfide

Methyl disulfide(DMDS) is of Slightly yellow transparent liquid, there is stench flavor, melting point is at -98 DEG C, boiling point 109. 5DEG C, insoluble in water, easily soluble in acetic acid, ethanol. The molecular formula is C2H6S2, molecular weight is 94.2, and the CAS NO is 624-92-0.

Dimethyl disulfide along with dimethyl sulfide and dimethyl trisulfide have been confirmed as volatile compounds given off by the fly-attracting plant known as dead-horse arum. These flies are attracted to the odor of fetid meat, they help pollinate this plant.

Methyl disulfide(CAS NO:624-92-0) is a stable pale yellow liquid which works as an effective product in the sulfiding process because of its high sulphur content. Methyl disulfide is used as activator of hydrogen desulfurization and precuring process in refining petroleum refining; it may used as cracking, coking inhibitor in petrochemical; it also used as solvent and pesticide intermediate 

Despite its use in a wide variety of industrially important thermochemical processes, little is known about the thermal decomposition mechanism of dimethyl disulfide (DMDS). To obtain more insight, the radical decomposition mechanism of Methyl disulfide is studied theoretically and a kinetic model is developed accounting for the formation of all the decomposition products observed in the experimental studies available in literature. 

Thermochemical data and rate coefficients are obtained using the high-level CBS-QB3 composite method. Among five methods tested (BMK/6-311G(2d,d,p), MPW1PW91/6-311G(2d,d,p), G3, G3B3, and CBS-QB3), the CBS-QB3 method was found to reproduce most accurately the experimental standard enthalpies of formation for a set of 17 small organosulfur compounds and the bond dissociation energies for a set of 10 sulfur bonds. 

Enthalpies of formation were predicted within 4 kJ mol−1 while the mean absolute deviation on the bond dissociation enthalpies amounts to 7 kJ mol−1. From the theoretical study, a new reaction path is identified for the formation of carbon disulfide via dithiirane (CH2S2). 

A reaction mechanism was constructed containing 36 reactions among 25 species accounting for the formation of all the decomposition products reported in literature. High-pressure limit rate coefficients for the 36 reactions in the reaction mechanism are presented. The kinetic model is able to grasp the experimental observations. 

With the recombination of thiyl radicals treated as being in the low-pressure limit, the experimentally reported first-order rate coefficients for the decomposition of Methyl disulfide are reproduced within 1 order of magnitude, while the observed product selectivities of most compounds are reproduced satisfactory. Simulations indicate that at high conversions most of the carbon disulfide forms according to the newly identified reaction path involving the formation of dithiirane.

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