【摘 要】
：
2-(Dimethylamino)-1,3-dithiocyanatopropane(1)has been prepared as a key intermediate synthesizing a natural insecticide Cartap by the reaction of 1-dimethylamin
【机 构】
：
State Key Laboratory of Elemento-organic Chemistry
论文部分内容阅读
2-(Dimethylamino)-1,3-dithiocyanatopropane(1)has been prepared as a key intermediate synthesizing a natural insecticide Cartap by the reaction of 1-dimethylamino-2,3-dichloropropane with sodium thiocyanate.The crystal structures of compound 1 and its isomer 1-(dimethylamino)-2,3-dithiocyanotopropane(2)formed during the reaction were determined by X-ray single-crystal diffraction.Bond lengths in both the compounds are common and fall within normal ranges.There are some weak C-H…N hydrogen bonds in the lattice of compound 1,which makes it form a three-dimensional network,which stabilize the crystal structure.No classic hydrogen bonds were founded in its isomer(2),only van der Waals forces contribute to the stability of the structure.In addition,DFT and MP2 calculations with 6-311+G(d,p)basis set have also been carried out to investigate the thermodynamic properties of compounds 1 and 2.The research will be applied to the further investigation of the tautomerization of compounds 1 and 2.
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