GAS-PHASE PROPERTIES OF ONOO-ANION AND ONOO-RADICAL

Citation
L. Klasinc et al., GAS-PHASE PROPERTIES OF ONOO-ANION AND ONOO-RADICAL, Croatica chemica acta, 69(3), 1996, pp. 1007-1011
Citations number
16
Categorie Soggetti
Chemistry
Journal title
ISSN journal
00111643
Volume
69
Issue
3
Year of publication
1996
Pages
1007 - 1011
Database
ISI
SICI code
0011-1643(1996)69:3<1007:GPOOAO>2.0.ZU;2-V
Abstract
We report calculated ab initio energies and barriers to internal rotat ion for ONOO-anion and ONOO-radical species at the 6-31G* level. The anion is 48 kJ/mol more stable than the radical in its lowest (2)A'' ( trans) state. The difference between the more stable trans and less st able cis conformations of the ONOO-anion and ONOO-radical is small, am ounting to 4.6 and 3.9 kJ/mol, respectively. However, the energy of th e 90 degrees shew form is 68 kJ/mol above the trans form in the ONOO-a nion, but only 40 kJ/mol in ONOO-radical. Several ways to produce the ONOO-anion for FTMS analysis and determination of its thermodynamic pr operties are presented.