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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 | 2021 Oct

REPOSITORIES: biostudies-literature

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

Buendía-Atencio Cristian C   Parra Correa Darcy D   Delgado Gómez Miguel Ángel MÁ   Pérez Cubides Javier Alonso JA   Lorett Velásquez Vaneza Paola VP  

Data in brief 20210904

This article present the structural parameters and physicochemical data (Σ<i>D</i> <sub>0</sub>, <i>ΔH°<sub>f,298K</sub></i> and <i>ΔG°<sub>f,298K</sub></i> ) of the methoxyformyl peroxynitrate CH<sub>3</sub>OC(O)O<sub>2</sub>NO<sub>2</sub> (MoPAN), peroxypropionyl nitrate CH<sub>3</sub>CH<sub>2</sub>C(O)O<sub>2</sub>NO<sub>2</sub> (PPN), peroxyacryloyl nitrate CH<sub>2</sub>CHC(O)O<sub>2</sub>NO<sub>2</sub> (APAN), peroxy-<i>n</i>-butyryl nitrate CH<sub>3</sub>(CH<sub>2</sub>)<sub>2</sub>C(O)O<  ...[more]

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