Structural parameters and physicochemical data from quantum chemical calculations of the peroxyacyl nitrate derivatives RC(O)O2NO2

This article present the structural parameters and physicochemical data (ΣD0, ΔH°f,298K and ΔG°f,298K) of the methoxyformyl peroxynitrate CH3OC(O)O2NO2 (MoPAN), peroxypropionyl nitrate CH3CH2C(O)O2NO2 (PPN), peroxyacryloyl nitrate CH2CHC(O)O2NO2 (APAN), peroxy-n-butyryl nitrate CH3(CH2)2C(O)O2NO2 (PnBN), peroxycrotonyl nitrate CH3(CH=CH)C(O)O2NO2 (CPAN), peroxyisobutyryl nitrate (CH3)2CHC(O)O2NO2 (PiBN), peroxymethacryloyl nitrate CH2=C(CH3)C(O)O2NO2 (MPAN) and peroxy-n-valeryl nitrate CH3(CH2)3C(O)O2NO2 (PnVN) peroxyacyl nitrate derivatives. The equilibrium structures have been performed using the B3LYP and M06-2X functionals combined with the 6-311++G(3df,3pd) basis set. The physicochemical data were calculated using several Gn methods, G3B3, G3MP2B3, G4 and G4MP2. Computational calculations were carried out with GAUSSIAN09 program.