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A Possible Reaction Channel from BrONO to BrNO_2
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作者 HaiTaoYU XuRiHUANG 《Chinese Chemical Letters》 SCIE CAS CSCD 2002年第11期1138-1140,共3页
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 BrON... 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. 展开更多
关键词 brno2 brono isomerization abstraction.
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