Synthesis and structure of dithiocarbonimidates derived from aromatic heterocycles: Role of weak interactions in the preferred conformation

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• 作者：Adriá ; n Peñ ; a-Hueso ; Fabiola Té ; llez ; Rebeca Vieto-Peñ ; a ; Rodolfo O. Esquivel ; Adriana Esparza-Ruiz ; Iris Ramos-Garc&#xed ; a ; Rosalinda Contreras ; Norah Barba-Behrens ; Angelina Flores-P
• 关键词：Dithiocarbonimidates ; Sulfur weak interactions ; C ; //www.sciencedirect.com/scidirimg/entities/sbnd"" alt=""single bond"" title=""single bond"" border=""0"">H hydrogen bonds
• 刊名：Journal of Molecular Structure
• 出版年：2010
• 出版时间：15 December 2010
• 年：2010
• 卷：984
• 期：1-3
• 页码：409-415
• 全文大小：1262 K

文摘

The synthesis and the structure of four dimethyldithiocarbonimidates: 1-methyl-2-dimethyldithiocarbonimidate-benzimidazole (1), 5-chloro-2-[dimethyldithiocarbonimidate]-benzoxazole (2), 1-methyl-2-[dimethyldithiocarbonimidate]-pyrimidinium iodide (3) and 1,4-dimethyl-6-oxo-2-[dimethyldithiocarbonimidate]-pyrimidine (4), were investigated by TOF mass spectra, NMR and X-ray diffraction analyses. It was found that the molecules were planar with preferred conformations dictated by intramolecular N → S interactions. In the crystals, dimers or polymers were stabilized through SS, Sπ and CHY (Y = S, O, N and π electrons) interactions. Calculations confirmed the weak interactions.