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- W2019988012 abstract "The potential energy profile for a number of derivatives of benzene substituted with the SiH3, SiH2CH3, and CH2SiX3 (X = H, F, Cl, CH3) groups was calculated at ab initio (HF/6-31G*//HF/6-31G*) level, and the energy barriers were estimated. The rotational barrier is low for the molecules with silicon directly bonded to the phenyl ring, but higher values are found for the CH2SiX3 groups, which depend on X as well. The hyperconjugative effect of the substituents was estimated from the natural bond orbital (NBO) theory of donor acceptor properties: the SiH2CH3 group was found to be electron-acceptor in character, and the CH2SiX3 were found to be electron-donor groups. The rotational barrier of these molecules is mainly determined by hyperconjugation, steric effects being smaller than in the analogous carbon derivatives. The SiH and SiC bonds display an electron-acceptor character of similar magnitude when silicon is attached to the phenyl ring, but the SiC bond has a prevailing donor character when carbon i..." @default.
- W2019988012 created "2016-06-24" @default.
- W2019988012 creator A5056824383 @default.
- W2019988012 date "1998-05-18" @default.
- W2019988012 modified "2023-09-27" @default.
- W2019988012 title "The Rotational Barriers of Groups Containing Silicon in Substituted Benzenes. A Theoretical Approach to the Silicon Substituent Effect" @default.
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- W2019988012 doi "https://doi.org/10.1021/ci970112i" @default.
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