Quantum-chemical investigation of planar form of diethenediol ester of orthosilicic acid

Autor: Starodub, V. A., Tsyguleva, O. M.
Zdroj: Journal of Structural Chemistry; May 1984, Vol. 25 Issue: 3 p366-370, 5p
Abstrakt: From this analysis of the electronic properties of a number of conformations of the Si (DOPh)2 molecule and dimers of the model system Si (DOE)2, it follows that isolated molecules of these esters have the form of a tetrahedron. The appreciable population of the pz and dz2 orbitals in these forms may tend to give a pseudo-octahedral configuration in solution as a result of coordination of solvent molecules, and this same configuration in the crystalline state as a result of formation of Si-Si bonds. The most stable structure should be that with a fourth-order screw axis, similar to the structure of the salts of Krogmann [6]. Such systems are of considerable interest in connection with the possibility of using them to form quasi-unidimensional conducting systems, this being achieved by doping with the appropriate donor or acceptor additives.
Databáze: Supplemental Index