The effect of ketone groups on the energetic properties of phthalan derivatives
作者： Vera LS Freitas , Cláudia PF Santos , Maria DMC Ribeiro da Silva , Manuel AV Ribeiro da Silva , None
DOI: 10.1016/J.JCT.2015.12.018
关键词: Natural bond orbital 、 Phthalide 、 Enthalpy of sublimation 、 Thermodynamics 、 Standard enthalpy of formation 、 Organic chemistry 、 Chemistry 、 Calorimetry 、 Standard enthalpy of reaction 、 Phthalic anhydride 、 Phase (matter)
摘要: Abstract In the present work energetic properties of phthalide and phthalic anhydride are assessed experimental computationally allowing to calculate standard molar enthalpy formation, in gaseous phase, each compound. These results enabled analyze interpret enthalpic structural molecular effects one two ketone groups main structure phthalan. The high-temperature Calvet microcalorimetry static bomb combustion calorimetry were used measure, respectively, sublimation massic energy compounds. data combined derive anhydride. gas-phase enthalpies formation compounds estimated using composite G3(MP2)//B3LYP approach together with adequate working reactions. computational study was also extended phthalan reliability value obtained for correspondent when compared reported literature, contributes validate methodology used. good agreement verified between other derivatives studied gave us confidence estimate 2,5-dihydrofuran that not experimentally. Complementary, natural bond orbital (NBO) calculations performed, an advance on analysis reactivity characteristics this type
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