Experimental and computational study on the energetics of 10,11-dihydro-5H-dibenzo[a,d]cycloheptene (dibenzosuberane)
| Autor: | Margarida Miranda, Maria Agostinha Matos, V.M. F. Morais, J. F. Liebman |
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| Přispěvatelé: | Faculdade de Ciências |
| Jazyk: | angličtina |
| Rok vydání: | 2010 |
| Předmět: | |
| Zdroj: | Repositório Científico de Acesso Aberto de Portugal Repositório Científico de Acesso Aberto de Portugal (RCAAP) instacron:RCAAP |
| Popis: | A study on the molecular structure and energetics of 10,11-dihydro-5H-dibenzo[a,d]cycloheptene (dibenzosuberane) was performed combining experimental calorimetric techniques and high level computational calculations. In the experimental work, the solid phase standard (pring operator = 0.1 MPa) molar enthalpy of formation of 10,11-dihydro-5H-dibenzo[a,d]cycloheptene was derived from its standard massic energy of combustion, at T = 298.15 K, measured by static bomb combustion calorimetry, in oxygen. The respective standard molar enthalpy of sublimation, at T = 298.15 K, was measured by Calvet microcalorimetry enabling the calculation of the standard molar enthalpy of formation (161.4 ± 3.7) kJ · mol−1, in the gaseous phase, at T = 298.15 K. In addition, computational calculations were performed using the density functional theory with the B3LYP hybrid functional and extended basis sets in order to obtain the molecular structure of 10,11-dihydro-5H-dibenzo[a,d]cycloheptene and that of related molecules. Estimates of the standard molar enthalpy of formation, in the gaseous phase, at T = 298.15 K, for 10,11-dihydro-5H-dibenzo[a,d]cycloheptene were performed using three different methods: G3(MP2)//B3LYP, MC3BB, and MC3MPW and appropriate homodesmic reactions. Computational estimates are in very good agreement with the experimental value. |
| Databáze: | OpenAIRE |
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