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Ab Initio and DFT Study of the 29Si NMR Chemical Shifts Miriam Karni* and Yitzhak Apeloig
 

Summary: Ab Initio and DFT Study of the 29Si NMR Chemical Shifts
in RSitSiR
Miriam Karni* and Yitzhak Apeloig
Department of Chemistry and the Lise Meitner-Minerva Center for Computational Quantum
Chemistry, TechnionsIsrael Institute of Technology, Haifa 32000, Israel
Nozomi Takagi and Shigeru Nagase*
Department of Theoretical Molecular Science, Institute for Molecular Science,
Okazaki 444-8585, Japan
Received June 10, 2005
The syntheses of the first two disilynes were reported recently: the first by Wiberg and
co-workers, who synthesized RSitSiR (1; R ) SiMe(Si-t-Bu3)2), and the second by Sekiguchi
and co-workers, who synthesized RSitSiR (2; R ) Si-i-Pr[CH(SiMe3)2]2), which was also
characterized by X-ray crystallography and NMR spectroscopy. We report the first detailed
quantum-mechanical study of the 29
Si NMR chemical shifts of disilynes, RSitSiR, in
particular those with R ) H, CH3, SiH3, SiMe(SiH3)2, SiMe(SiMe3)2, SiMe(Si-t-Bu3)2 (1),
Si-i-Pr[CH(SiMe3)2]2 (2). The main conclusions are as follows: (1) Small changes in geometry
(i.e., in r(SitSi), in the RSiSi bond angle, and in the RSiSiR torsion angle) strongly affect
the chemical shift. (2) (29
Si) values of the triply bonded silicon atoms in RSitSiR (R ) H,

  

Source: Apeloig, Yitzhak - Department of Chemistry, Technion, Israel Institute of Technology

 

Collections: Chemistry