engleski

Proton affinities of N-O anions and their protonated forms

The proton affinities (PA) of several N-O anions, namely the singly charged anions nitrite, peroxynitrite, nitrate and peroxynitrate and the doubly charged anions cis- and trans-hyponitrite and oxyhyponitrite, were calculated to be 1413.8, 1440.5, 1348.5, 1414.7, 2065.2, 1987.4 and 1977.9 kJ mol(-1), respectively. The PA of the corresponding conjugate acids were 780.3, 749.8, 746.0, 724.7, 1394.9, 1448.9 and 1340.7 kJ mol(-1) respectively. The PA of cis- and trans-hyponitric and oxyhyponitric acid were 906.7, 723.8 and 728.2 kJ mol(-1) respectively. Comparison with the available experimental values for the acids indicates that the calculated values are good estimates of these important quantities

proton affinity (G2) calculation; oxonitrate(1-); dioxoperoxonitrate(1-); cis- and trans--dioxonitrate; trioxodinitrate(2-); protonated oxonitrate anions

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