Theoretical study on reaction mechanism of the fluoromethylene radical with nitrogen dioxide

Journal of Computational Chemistry
Jia-Xu ZhangChia-Chung Sun

Abstract

The complex doublet potential energy surface for the reaction of 1CHF with NO2, including 14 minimum isomers and 30 transition states, is explored theoretically at the B3LYP/6-311G(d,p) and CCSD(T)/6-311G(d,p) (single-point) levels of theory. The initial association between 1CHF and NO2 is found to be the carbon-to-middle-nitrogen attack forming an energy-rich adduct a (HFCNO2) with no barrier, followed by concerted O-shift and C--N bond rupture leading to product P2 (NO + HFCO), which is the most abundant. In addition, a can take a 1,3-H-shift to isomer b (FCN(O)OH) followed by the dissociation to form the second feasible product P4 (OH + FCNO). The least favorable pathway is that b undergoes a concerted OH-shift to form d (HO(F)CNO), which will dissociate to product P5 (HF+OCNO) via side HF-elimination. The secondary dissociation of P5 may form product P7 (HF+NO+CO) easily. Furthermore, the 1CHF attack at the end-O of NO2 is a barrier-consumed process, and thus may only be of significance at high temperatures. The comparison with the analogous reactions 1CHCl + NO2 is discussed. The present study may be helpful for probing the mechanism of the title reaction and understanding the halogenated carbine chemistry.

References

Apr 30, 2004·Journal of Computational Chemistry·Jia-Xu ZhangChia-Chung Sun

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Citations

Apr 7, 2005·Journal of Computational Chemistry·Jia-Xu ZhangChia-Chung Sun
Feb 14, 2006·Physical Chemistry Chemical Physics : PCCP·Corey S JamiesonRalf I Kaiser
Jun 26, 2021·The Journal of Physical Chemistry. a·Ratan LogdiAshwani K Tiwari

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