Original scientific paper

Proton Affinities of Nitrogen Oxyradicals

Snježana P. Kazazić ; Ruđer Bošković Institute, Bijenička 54, HR-10002 Zagreb, Croatia
Leo Klasinc ; Ruđer Bošković Institute, Bijenička 54, HR-10002 Zagreb, Croatia
Sean P. McGlynn ; Chemistry Department, Louisiana State University, Baton Rouge, LA 70803, USA
William A. Pryor ; Chemistry Department, Louisiana State University, Baton Rouge, LA 70803, USA

Abstract

The proton affinities (PA's) of nitric oxide (NO), nitrogen dioxide (NO₂), nitric acid (HNO₃) as well as those of the cis- and trans-hydrogenhyponitrite (HONNO) and cis- and trans-dioxodinitrate (ONNO–) radicals were calculated by semi-empirical quantum mechanical calculations (standard Gaussian-2 procedure). The PA calculated values of NO (518.8 kJ mol–1), NO₂ (580.5 kJ mol–1) and HNO3 (746.0 kJ mol–1) agree with the experimental values. The PA values for the NO₃, ONNO– and HONNO radicals were calculated and adjusted to 580, 1330 and 770 kJ mol–1, respectively.

Keywords

atmospheric chemistry; nitrogen oxides; trioxonitrate radical; cis- and trans-hydroxooxodinitrate radical; dioxodinitrate(1-) radical; proton affinity (G2) calculations

Hrčak ID:

102744

URI

https://hrcak.srce.hr/102744

Publication date:

25.10.2004.

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