Abstract
The gas-phase structures of the disilanes 1,1,2,2-tetrakis(trimethylsilyl)disilane [(Me3Si)2HSiSiH(SiMe3)2] (1) and 1,1,2,2-tetrakis(trimethylsilyl)dimethyldisilane [(Me3Si)2MeSiSiMe(SiMe3)2] (2) have been determined by density functional theoretical calculations and by gas electron diffraction (GED) employing the SARACEN method. For each of 1 and 2 DFT calculations revealed four C2-symmetric conformers occupying minima on the respective potential-energy surfaces; three conformers were estimated to be present in sufficient quantities to be taken into account when fitting the GED data. For (Me3Si)2RSiSiR(SiMe3)2 [R = H (1), CH3 (2)] the lowest energy conformers were found by GED to have RSiSiR dihedral angles of 87.7(17)° for 1 and −47.0(6)° for 2. For each of 1 and 2 the presence of bulky and flexible trimethylsilyl groups dictates many aspects of the geometric structures in the gas phase, with the molecules often adopting structures that reduce steric strain.
Originalsprache | englisch |
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Seiten (von - bis) | 10175-10182 |
Fachzeitschrift | Dalton Transactions |
Jahrgang | 43 |
DOIs | |
Publikationsstatus | Veröffentlicht - 2014 |
Fields of Expertise
- Sonstiges
Treatment code (Nähere Zuordnung)
- Basic - Fundamental (Grundlagenforschung)
- Theoretical
- Experimental