| A Possible Reaction Channel from BrONO to BrNO2 |
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| 作者姓名： | HaiTaoYU XuRiHUANG |
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| 作者单位： | [1]CollegeofChemistryandChemicalEngineering,HeilongjiangUniversity,Harbin150080 [2]StateKeyLaboratoryofTheoreticalandComputationalChemistry,InstituteofTheoreticalChemistry,JilinUniversit |
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| 基金项目： | 国家自然科学基金，黑龙江省自然科学基金，黑龙江大学校科研和教改项目 |
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| 摘 要： | A possible isomeriztion 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 explian the available experiments very well.
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| 关 键 词： | 硝基溴化物 BrNO2 BrONO 异构化 反应通道 二氧化氮 溴亚硝酸盐 |
A Possible Reaction Channel from BrONO to BrNO2 |
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| Hai Tao YU,Yu Juan CHI,Hong Gang FU,Xu Ri HUANG,Ze Sheng LI,Jia Zhong SUN.A Possible Reaction Channel from BrONO to BrNO2[J].Chinese Chemical Letters,2002,13(11):1138-1140. |
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| Authors: | Hai Tao YU Yu Juan CHI Hong Gang FU Xu Ri HUANG Ze Sheng LI Jia Zhong SUN |
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| Abstract: | 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. |
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| Keywords: | BrNO2 BrONO isomerization abstraction |
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