title: Highly asymmetric coordination of trimethylsilyl groups to tetrazole and triazole rings: an experimental and computational study in gaseous and crystalline phases.
abstract: 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 degrees 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 SiN interaction.
authors.affiliation: School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh, UKEH9 3JJ.
authors.forename: Derek A
authors.initials: DA
authors.lastname: Wann
authors.forename: Ingo
authors.initials: I
authors.lastname: Gronde
authors.forename: Thomas
authors.initials: T
authors.lastname: Foerster
authors.forename: Stuart A
authors.initials: SA
authors.lastname: Hayes
authors.forename: Sarah L
authors.initials: SL
authors.lastname: Masters
authors.forename: Heather E
authors.initials: HE
authors.lastname: Robertson
authors.forename: Norbert W
authors.initials: NW
authors.lastname: Mitzel
authors.forename: David W H
authors.initials: DW
authors.lastname: Rankin