Theoretical and Experimental Studies on the Thermal Cracking of Tetrahydrothiophene

Abstract

As a representative compound of cyclic sulfides, tetrahydrothiophene in different solvents was thermally decomposed under several high temperatures in a microreactor. The observed sulfur-containing product distribution reveals that the solvent used has a large effect on the sulfur distribution. When benzene was the solvent, dihydrothiophene, thiophene, and hydrogen sulfide were the main sulfur compounds produced in the decomposition process. However, only hydrogen sulfide was the main product when tetrahydrothiophene in tetralin was thermally decomposed. 1,3-Butadiene is the significant component among all of the hydrocarbons produced. Plausible decomposition pathways leading to the observed products were investigated by quantum mechanical calculations using the B3LYP density functional theory for geometry optimization and QCISD(T) for energy evaluation. On the basis of the calculated results, favorable decomposition pathways were proposed.

Flame Aerosol Synthesis of Metal Sulfides at High Temperature in Oxygen‐Lean Atmosphere

“…[ 17a,b ] The ejected fragments from explosions form clusters of small droplets containing metal components and intermediate sulfur species, e.g., CS 2 , H 2 S, or S through THT decomposition. [ 32 ] While oxygen‐deficient and sulfur‐rich environments are favorable for such reactions to occur, [ 14 ] the Cu/S ratio of ≥1/40 chemically designed promotes a high S‐concentration gradient in the reaction vicinity. The estimated equivalence ratio φ = 1.31 ± 0.31 (rough estimation from the spherical explosions shown in Figure S4 and Table S2, Supporting Information) during a µ‐explosion indicates fuel‐rich combustion for Cu 2 S formation (Figure S4, Supporting Information).…”