DFT Study on the Unsaturated Silylenoid H2C=SiNaF

Abstract Unsaturated silylenoid H 2 C=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 H 2 C=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 H 2 C=SiNaF are located and the energy barriers are calculated. For the most stable one, vibrational frequencies and infrared intensities have been predicted.