On the mechanism for the reaction of fluoroformyl radicals radicals with NO: a theoretical study

The key features of the potential energy surface of the reaction between fluoroformyl radicals (FCO) radical with NO have been determined using ab initio molecular orbital theory. Instead of direct abstraction of fluorine from FCO by NO to yield FNO and CO, the reaction is found to instead add NO to FCO to form a FC(O)NO adduct first. FNO and CO can be produced with a lower activation barrier from FC(O)NO via a three-center transition state.