A computational study on the gas phase reaction of Os+ with N2O

The reaction of Os+ (6D, 4F) with N2O has been investigated at B3LYP/TZVP and CCSD(T)/6-311+G* levels of theory. The mechanisms corresponding to O-atom and N-atom transfer reactions have been revealed. It was found that on the sextet reaction surface both the O-atom and N-atom transfer reactions undergo through direct-abstraction mechanism, leading to the formation of OsO+ and OsN+, whereas on quartet surface the two reactions undergo through O–N bond or N–N bond insertion mechanism. The calculated energetics shows that the reactions on the sextet surface have notable energy barriers, whereas the reactions on quartet surface are barrierless.