TY  - JOUR
A1  - Shainyan, Bagrat A.
A1  - Suslova, Elena N.
A1  - Schilde, Uwe
T1  - Crystal structures and theoretical calculations of trans -2,4,4-trimethyl-4-silathiane 1-oxide and 4,4-dimethyl- 4-silathiane 1,1-dioxide
N2  - The crystal and molecular structures of trans-2,4,4-trimethyl-4-silathiane 1-oxide 1 and 4,4-dimethyl-4- silathiane 1,1-dioxide 2 were determined by single crystal X-ray diffraction. Both compounds have the chair conformation with the 2-Me and the S=O group in compound 1 occupying the equatorial positions. The DFT (B3LYP/6-311G(d,p)) and MP2 (MP2/6-311G(d,p)) theoretical calculations nicely reproduce the X-ray experimental geometry. The obtained results are discussed in connection with the electronic and structural properties of the compounds.
Y1  - 2008
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/30226
UR  - http://www.springerlink.com/content/g0k1n84305gu6x48/
SN  - 1040-0400
ER  -