Proton affinity of methyl peroxynitrate

Rose M Ravelo; Joseph S Francisco

doi:10.1021/jp0744578

Proton affinity of methyl peroxynitrate

J Phys Chem A. 2008 Mar 13;112(10):1981-5. doi: 10.1021/jp0744578. Epub 2007 Dec 13.

Authors

Rose M Ravelo¹, Joseph S Francisco

Affiliation

¹ Departments of Chemistry and Earth and Atmospheric Science, Purdue University, West Lafayette, Indiana 47907, USA.

PMID: 18076148
DOI: 10.1021/jp0744578

Abstract

The equilibrium structures, harmonic vibrational frequencies of methyl peroxynitrate, and structures of protonated methyl peroxynitrate have been investigated using ab initio methods. The methods include the single- and double-excitation quadratic configuration (QCISD) methods and the QCISD(T) method, which incorporates a perturbational estimate of the effects of corrected triple excitation. The lowest-energy gas-phase form of protonated methyl peroxynitrate is a complex between CH3OOH and NO2+. The CH3OOH.NO2+ complex is bound by 22 +/- 2 kcal/mol. The estimated proton affinity of methyl peroxynitrate is 178.8 +/- 3 kcal/mol. A general trend for the proton affinity of ROO-NO2 (peroxynitrates) compounds is discussed.