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

This article present the structural parameters and physicochemical data (Σ , and ) of the methoxyformyl peroxynitrate CHOC(O)ONO (MoPAN), peroxypropionyl nitrate CHCHC(O)ONO (PPN), peroxyacryloyl nitrate CHCHC(O)ONO (APAN), peroxy--butyryl nitrate CH(CH)C(O)ONO (PnBN), peroxycrotonyl nitrate CH(CH=CH)C(O)ONO (CPAN), peroxyisobutyryl nitrate (CH)CHC(O)ONO (PiBN), peroxymethacryloyl nitrate CH=C(CH)C(O)ONO (MPAN) and peroxy--valeryl nitrate CH(CH)C(O)ONO (PnVN) peroxyacyl nitrate derivatives. The equilibrium structures have been performed using the B3LYP and M06-2X functionals combined with the 6-311++G() basis set. The physicochemical data were calculated using several G methods, G3B3, G3MP2B3, G4 and G4MP2.