Theoretical study on insertion of silylenoid H2SiLiF into X–H bonds (X=CH3, SiH3 (cas 13765-44-1), NH2, PH2, OH, SH and F)

Add time:09/28/2019    Source:infona.pl

The insertion reactions of silylenoid H 2 SiLiF into X–H bonds (X=CH 3 , SiH 3 , NH 2 , PH 2 , OH, SH and F), H 2 SiLiF+XH→H 3 SiX+LiF, have been theoretically studied using quantum chemistry methods. The structures of reactants, transition states, intermediates, and products were fully optimized at the MP2(full)/6-31G(d) level. The final energies were obtained by the G3(MP2) method. The reaction pathways were identified by intrinsic reaction coordinate (IRC) calculations. The results indicate that when X=CH 3 , SiH 3 , PH 2 , and SH the insertion reactions of silylenoid H 2 SiLiF into X–H bonds proceed via two reaction pathways, I and II, forming the substituted silanes H 3 SiX, with dissociation of LiF. When X=NH 2 , OH, and F the reaction proceed via only pathway I. It is found that all insertion reactions are exothermic. The barriers of pathway II are higher than those of pathway I with the exception of X=SiH 3 . The reaction mechanism of each pathway was revealed.

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