Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7832603 | Acta Physico-Chimica Sinica | 2006 | 4 Pages |
Abstract
Unsaturated silylenoid H2C=SiNaF was studied by using the DFT B3LYP method in conjunction with the 6-31+G (d, p) basis set. Geometry optimization calculations indicate that H2C=SiNaF has four equilibrium configurations, in which the p-complex has the lowest energy and is the most stable structure. Three transition states for isomerization reactions of H2C=SiNaF are located and the energy barriers are calculated. For the most stable one, vibrational frequencies and infrared intensities have been predicted.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Wenzuo Li, Baoan Gong, Jianbo Cheng,