Theoretical Study on the Formation and Photolysis of Nitrosamines (CH3CH2NHNO and (CH3CH2)2NNO) under Atmospheric Conditions

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• 作者：Yizhen Tang ; Claus J酶rgen Nielsen
• 刊名：The Journal of Physical Chemistry A
• 出版年：2013
• 出版时间：January 10, 2013
• 年：2013
• 卷：117
• 期：1
• 页码：126-132
• 全文大小：246K
• 年卷期：v.117,no.1(January 10, 2013)
• ISSN：1520-5215

文摘

The reactions of CH₃CH₂NH and (CH₃CH₂)₂N radicals with NO have been studied using quantum chemistry methods. The results show that formation of the nitrosamines CH₃CH₂NHNO and (CH₃CH₂)₂NNO is similar and that both isolated molecules are thermally stable. The nitrosamine formation reaction is highly exothermic, and the hot CH₃CH₂NHNO may undergo isomerization and subsequent reaction with O₂ to form the corresponding imine, CH₃CH鈺怤H. Time-dependent density functional theory (TDDFT) calculations show little difference of the vertical excitation energy between the 蟺* 鈫?n transitions in CH₃CH₂NHNO and (CH₃CH₂)₂NNO, and both will readily photolyze under sunlight conditions.