Abstract: MATH/CHEM/COMP 2002, Dubrovnik, June 24-29, 2002
Proton Affinities of N-O Radicals
Snjezana P. KazaziC1, Leo Klasinc1,2, Sean P. McGlynn2, and William A. Pryor2
1Rudjer Boskovic Institute, POB 180, HR-10002 Zagreb, Croatia
2Chemistry Department, Louisiana State University, Baton Rouge, LA 70803, USA
The known proton affinities (PA) of nitric oxide, and nitrogen dioxide at 298 K, as well as the unknown ones of the peroxynitrite, nitrate, peroxynitrate and cis- and trans-hyponitrite radicals were calculated by the standard Gaussian2 (G2 procedure) method. The results are compared with the experimental values and with those obtained previously for related anionic and protonated forms of these species1,2.
1 S. Kazazic, S. P. Kazazic, L. Klasinc, S. P. McGlynn, W. A. Pryor, Croat. Chem. Acta 74 (2001) 271-275.
2 S. Kazazic, S. P. Kazazic, L. Klasinc, S. P. McGlynn, W. A. Pryor, J. Phys. Org. Chem., in press.