Abstract

Abstract The crystal structures of 1-methoxy-2-(methylthio)ethane (MMTE) and 1,2-bis(methylthio)ethane (BMTE), which are liquid materials at room temperature, have been analyzed by X-rays at 143 and 243 K, respectively. The crystal of MMTE belongs to the monoclinic system and the space group is P21/n. The cell dimensions are; a = 8.416(1), b = 7.817(2), c = 10.181(2) Å, β = 113.79(1)°, and V = 612.8(2) Å3. The MMTE molecule has a TTG conformer, which is different from the most stable one derived from the ab initio molecular orbital calculation on the MP2/6-31G* basis set. The crystal of BMTE belongs to the monoclinic system and the space group is P21/c. The cell dimensions are; a = 6.549(1), b = 5.835(1), c = 8.728(1) Å, β = 97.330(9)°, and V = 330.7(1) Å3. The BMTE molecule lies on an inversion center and has a GTG′ conformer, which is consistent with the most stable one derived from the ab initio calculation. The relative stability of these crystal structures and the possibility of crystal structures with the other conformers were examined by the molecular mechanics calculation. Trials to make a mixed crystal with MMTE and BMTE were in vain.

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