Experimental and Theoretical Study of the Enthalpy of Formation of 3,6-Diphenyl-1,2,4,5-Tetroxane Molecule | Zendy

Nelly L. Jorge | Zendy; Laura C. Leiva | Zendy; María G. Castellanos | Zendy; Manuel E. Gómez Vara | Zendy; Lázaro F. R. Cafferata | Zendy; Eduardo A. Castro | Zendy

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Experimental and Theoretical Study of the Enthalpy of Formation of 3,6-Diphenyl-1,2,4,5-Tetroxane Molecule

Author(s) -

Nelly L. Jorge,

Laura C. Leiva,

María G. Castellanos,

Manuel E. Gómez Vara,

Lázaro F. R. Cafferata,

Eduardo A. Castro

Publication year - 2002

Publication title -

the scientific world journal

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.453

H-Index - 93

eISSN - 2356-6140

pISSN - 1537-744X

DOI - 10.1100/tsw.2002.126

Subject(s) - sublimation (psychology) , enthalpy , thermodynamics , standard enthalpy of formation , enthalpy of sublimation , molecule , vapor pressure , enthalpy of atomization , enthalpy of vaporization , ab initio , standard enthalpy change of formation , combustion , chemistry , materials science , organic chemistry , physics , psychology , psychotherapist

We report the results obtained for the experimental determination and the theoretical calculation of the enthalpy of formation of 3,6-diphenyl-1,2,4,5-tetroxane molecule. The experimental work was performed using a macrocalorimeter to measure the combustion heat, and the sublimation enthalpy was determined via the measurement of the vapor pressure at equilibrium with the vapor phase at different temperatures resorting to the Clapeyron-Claussius equation. Theoretical calculations were performed using semiempirical AM1 and PM3 methods as well as ab initio techniques at the 3-21, 6-31G(d,p), and 6-311G(d,p) basis set levels.

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