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

ABSTRACT: This article present the structural parameters and physicochemical data (ΣD ₀, 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.

SUBMITTER: Buendia-Atencio C

PROVIDER: S-EPMC8427228 | biostudies-literature |

REPOSITORIES: biostudies-literature

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