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Ciencia en Desarrollo
versão impressa ISSN 0121-7488
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 ΔHof,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.