Croatica Chemica Acta, Vol. 69 No. 3, 1996.
Izvorni znanstveni članak
Gas Phase Properties of ONOO-anion and ONOO-radical
Leo Klasinc
; Ruđer Bošković Institute, Bijenička 54, HR-1000l Zagreb, Croatia
Dunja Srzić
; Ruđer Bošković Institute, Bijenička 54, HR-1000l Zagreb, Croatia
Ljiljana Paša-Tolić
; Ruđer Bošković Institute, Bijenička 54, HR-1000l Zagreb, Croatia
Suzana Martinović
; Ruđer Bošković Institute, Bijenička 54, HR-1000l Zagreb, Croatia
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.
Ključne riječi
Hrčak ID:
177128
URI
Datum izdavanja:
1.11.1996.
Posjeta: 905 *