Abstract / Description of output
1-Trimethylsilyltetrazole, 1, has been synthesised from chlorotrimethylsilane and tetrazole in the presence of triethylamine as an auxiliary base. The structure of this compound has been determined in the crystalline phase by X-ray diffraction of a crystal grown in situ. The gas-phase structures of 1 and 1-trimethylsilyl-1,2,4-triazole, 2, have been determined by gas-phase electron diffraction (GED). An extensive investigation of these and related compounds by ab initio calculations is also reported. The angles between the rings and the substituents on N were of particular interest. It was found that the calculated difference of 15.5° between the CNSi and NNSi angles in 1 was mostly, but not entirely, an inherent property of the tetrazole ring and not due to a short Si···N interaction.
Original language | English |
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Pages (from-to) | 3817-3823 |
Number of pages | 7 |
Journal | Dalton Transactions |
Volume | 2008 |
Issue number | 29 |
DOIs | |
Publication status | Published - 2008 |
Keywords / Materials (for Non-textual outputs)
- MOLECULAR-ORBITAL METHODS
- VALENCE BASIS-SETS
- BETA-DONOR INTERACTIONS
- ELECTRON-DIFFRACTION
- 2ND-ROW ELEMENTS
- AB-INITIO
- GAS
- BONDS
- MODEL
- ATOMS