摘要
A possible isomerization channel from BrONO (bromine nitrite) to BrNO2 (nitryl bromide) is predicted by means of MP2 and QCISD(T) (single-point) methods. The channel is a direct bromine abstraction reaction from BrONO molecule by NO2 in which the forward reaction barrier is 89.30 kJ/mol at final UQCISD(T)/6-311+G(2df)//UMP2/6-311G(d) level of theory with zero-point energies included. The result can explain the available experiments very well.
A possible isomerization channel from BrONO (bromine nitrite) to BrNO2 (nitryl bromide) is predicted by means of MP2 and QCISD(T) (single-point) methods. The channel is a direct bromine abstraction reaction from BrONO molecule by NO2 in which the forward reaction barrier is 89.30 kJ/mol at final UQCISD(T)/6-311+G(2df)//UMP2/6-311G(d) level of theory with zero-point energies included. The result can explain the available experiments very well.
基金
the National Natural Science Foundation of China(No,20171015,20171016)
the Natural Science Foundation of Hcilongiiang Province of China(No.E00-16)
the Science Foundation for Excellent Youth of Hcilongjiang University(2002)．
