Original scientific paper

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

Abstract

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.

Keywords

Hrčak ID:

177128

URI

https://hrcak.srce.hr/177128

Publication date:

1.11.1996.

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