Structural parameters and physicochemical data from quantum chemical calculations of the peroxyacyl nitrate derivatives RC(O)O(2)NO(2)

This article present the structural parameters and physicochemical data (ΣD(0), ΔH°(f,298K) and ΔG°(f,298K)) of the methoxyformyl peroxynitrate CH(3)OC(O)O(2)NO(2) (MoPAN), peroxypropionyl nitrate CH(3)CH(2)C(O)O(2)NO(2) (PPN), peroxyacryloyl nitrate CH(2)CHC(O)O(2)NO(2) (APAN), peroxy-n-butyryl nitrate CH(3)(CH(2))(2)C(O)O(2)NO(2) (PnBN), peroxycrotonyl nitrate CH(3)(CH=CH)C(O)O(2)NO(2) (CPAN), peroxyisobutyryl nitrate (CH(3))(2)CHC(O)O(2)NO(2) (PiBN), peroxymethacryloyl nitrate CH(2)=C(CH(3))C(O)O(2)NO(2) (MPAN) and peroxy-n-valeryl nitrate CH(3)(CH(2))(3)C(O)O(2)NO(2) (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.