Naslov
Gas phase properties of ONOO-anion and ONOO-radical

Autori
Klasinc, Leo ; Srzić, Dunja ; Paša-Tolić, Ljiljana ; Martinović, Suzana

Izvornik
Croatica chemica acta (0011-1643) 69 (1996), 3; 1007-1011

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
peroxynitrous acid hoono ; infrared-absorption ; nitric-acid ; solid argon ; superoxide ; oxide

Sažetak
We report calculated ab initio energies and barriers to internal rotation 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 2A" (trans) state. The difference between the more stable trans and less stable cis conformations of the ONOO-anion and ONOO-radical is small, amounting to 4.6 and 3.9 kJ/mol, respectively. However, the energy of the 90° skew form is 68 kJ/mol above the trans form in the ONOO-anion, but only 40 kJ/mol in ONOO radical. Several ways to produce the ONOO-anion for FTMS analysis and determination of its thermodynamic properties are presented.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA