Theoretical Study of the Reaction Mechanism for SiF2 Radical with HNCO

摘要

The reaction mechanism of SiF2 radical with HNCO has been investigated by the B3LYP method of density functional theory(DFT), while the geometries and harmonic vibration frequencies of reactants, intermediates, transition states and products have been calculated at the B3LYP/6-311++G level. To obtain more precise energy result, stationary point energies were calculated at the CCSD(T)/6-311++G//B3LYP/6-311++G level. SiF2+HNCO→M3→TS5→M4→TS6→OSiF2CNH(P3) was the main channel with low potential energy, OSiF2CNH was the main product. The analyses for the combining interaction between SiF2 radical and HNCO with the atom-in-molecules theory (AIM) have been performed.