Methylated NF3. A G2MS theoretical study on the structure, stability, and interconversion of the CH3–NF3+ and CH3F–NF2+ isomers

The G2MS theory by Morokuma and coworkers [J. Phys. Chem. 101 (1997) 227] has been used to perform a comparative study on protonated and methylated NF3. The thermochemistry of protonated NF3 is reproduced within 10 kJ mol−1 and F2N–FH+ results in the thermodynamically favoured protomer. The CH3–NF3+ isomer is predicted to be more stable than CH3F–NF2+ by 23.0 kcal mol−1, and the theoretical data are consistent with the results of gas-phase experiments on methylated NF3 thus far reported by Kebarle and coworkers.