Resumo

BUENDIA-ATENCIO, C; VIVAS-REYES, R; GOMEZ CASTANO, J. A  e  LORETT VELASQUEZ, V. P. Applying Composite Methods for Estimating Enthalpies of Formation of Peroxides ROOR' (R, R'= H, F, Cl y NO). Ciencia en Desarrollo [online]. 2014, vol.5, n.2, pp.155-166. ISSN 0121-7488.

Different high-level quantum chemical composite methods such as the Gaussian-n and Weizmann-n theories have been used to derive enthalpy of formation values from calculated atomization energies and scheme isodesmic reactions of peroxide pollutants. The resulting values of ΔH^o_f,298K de HOOH, HOOF, HOOCl, HOONO, FOOF, FOOCl, FOONO, ClOOCl y ClOONO son −32,2 ± 0,8; −10,9 ± 1,1; −8,4x10 − 2 ± 1,2; −2,9 ± 0,7; 8,4 ± 1,6; 21,5 ± 1,3; 19,7 ± 1,3; 32,3 ± 1,4 and −31,3 ± 0,8 kcal mol⁻¹, respectively. A comparison with previous experimental and theoretical values are presented highlighting the high chemical accuracy with low computational cost.

Palavras-chave : Atomization Energies; Composited Methods; Enthalpy of Formation; Isodesmic Reactions; Peroxides.

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