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

Data in Brief

Miguel Ángel Delgado Gómez¹  Darcy Parra Correa²  Cristian Buendía-Atencio³  Vaneza Paola Lorett Velásquez⁴  Javier Alonso Pérez Cubides⁴ 

[1] Corresponding author.;Universidad Distrital Francisco José de Caldas, Facultad de Ciencias y Educación, Bogotá D. C., Colombia;Universidad Antonio Nariño, Facultad de Ciencias, Bogotá D. C., Colombia;Universidad Distrital Francisco José de Caldas, Facultad de Ciencias y Educación, Bogotá D. C., Colombia;

关键词: Peroxyacyl nitrates;    Physicochemical data;    Atomization energies;    Enthalpy of formation;    Gibbs free energy of formation;    Composited methods;   

DOI  :  

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown