期刊
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
卷 635, 期 9-10, 页码 1300-1305出版社
WILEY-BLACKWELL
DOI: 10.1002/zaac.200801397
关键词
Silicon; Pentacoordination; CP/MAS NMR; DFT-1GLO; X-ray diffraction
资金
- German Academic Exchange Service (DAAD)
- Australian Research Council [DP0771497]
- Deutsche Forschungsgemeinschaft (DFG)
- Australian Research Council [DP0771497] Funding Source: Australian Research Council
The reaction of 1-methyl-2-mercaptoimidazole (methimazole) with chloromethyldimethylchlorositane (ClCH2)Si(CH3)(2)Cl in the presence of triethylamine afforded the 1-methylimidazol-2-ylthiomethyl-substituted silane 1. The pentacoordinate silicon atom of I is housed within an almost trigonal bipyramidal coordination sphere, i.e., the three equatorially situated C-Si-C angles sum up to 359.5(3)degrees. The axial situation of the still Si-bound chlorine atom with its remarkably long Si-Cl separation of 2.5123(3) angstrom and a trans-situated imidazolyl nitrogen donor constitute a very polar molecule, the resulting intermolecular interactions of which in the solid state were investigated crystallographically and by Si-29 CP/MAS NMR spectroscopy. Single crystals of I revealed significantly lower susceptibility towards temperature changes along the crystallographic a-axis, which is the axis along which chains of the polar molecules are aligned. Hence, the Si-29 NMR shielding tensor, experimentally determined by CP/MAS NMR spectroscopy, could only be simulated to a satisfactory extent when taking these intermolecular interactions into account.
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