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The radical–molecule reaction mechanism of CH2Cl with NO2 has been explored theoretically at the B3LYP/6–311G(d,p) and MC–QCISD (single-point) levels of theory. Our results indicate that the title reaction proceeds mostly through singlet pathways, less go through triplet pathways. The initial association between CH2Cl and NO2 is found to be the carbon-to-nitrogen attack forming the adduct a H2ClCNO...
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