Abstract
G3MP2B3 calculations have been performed to investigate the potential energy surface for the reaction of thiophene with NO 3 radical. Both direct hydrogen abstraction pathways and addition–elimination pathways have been found. The reaction is shown to start with an exothermic barrierless addition of NO 3 to the double bond of thiophene ring to give thiophene-ON(O)O intermediate (IM1), possibly, IM1A and IM2. Intermediate IM1 can generate various products including P5 + NO 2, P4 (C(S)HCH CHC(O)H) + NO 2, P6 (C(S)HCH CHC(H)ONO 2), and P3 + H. The most energetically favorable channel is found to be the formation of P5 by loss of NO 2 from intermediate IM1. The calculations are inconsistent with the available experimental results.
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