GASEOUS PROTONATED NITROSAMIDE - A G2 THEORETICAL-STUDY ON THE STRUCTURE, STABILITY, AND INTERCONVERSION OF (H2N-NO)H+ ISOMERS

The (H2N-NO)H+ potential energy surface has been investigated at the G 2 level of theory. The ion-dipole adduct H3N-NO+ 1 is the most stable protomer, and the proton affinity of H2N-NO is computed as 191.3 kcal mol(-1). The H2N-N-OH+ ion 2 and H2N-NH-O+ ion 3 are less stable than 1 by 2 and 13 kcal mol(-1), respectively. All the isomers lie into dee p potential wells, and should be in principle observed as distinguisha ble species in the gas phase. Our theoretical data are used to discuss the conceivable structure of the gaseous protonated nitrosamide recen tly observed by Egsgaard et al.