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- W2149352751 endingPage "196" @default.
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- W2149352751 abstract "Calorimetric techniques, namely static bomb calorimetry and high temperature Calvet microcalorimetry were used to derive, respectively, the standard (po = 0.1 MPa) molar enthalpy of formation, in the liquid phase, ΔfHmo(l), and the standard molar enthalpy of vaporization, at T = 298.15 K, ΔlgHmo, of the methyl 1-methyl-2-pyrrolecarboxylate (M1M2PC). These experiments allowed the determination of its standard (po = 0.1 MPa) molar enthalpy of formation, in the gaseous phase, ΔfHmo(g) = −(270.3 ± 2.2) kJ · mol−1, at T = 298.15 K. Additionally, the standard molar enthalpy of formation of M1M2PC was estimated by computations based on standard ab initio molecular calculations at the G3(MP2)//B3LYP level. The estimated values are in very good agreement with experimental one, giving us support to estimate the gas-phase enthalpies of formation of the methyl 1-methyl-3-pyrrolecarboxylate (M1M3PC), ethyl 1-methyl-2-pyrrolecarboxylate (E1M2PC) and ethyl 1-methyl-3-pyrrolecarboxylate (E1M3PC), that were not studied experimentally. The molecular structures of the four molecules were established and the structural parameters were determined at the B3LYP/6-31G(d) level of theory. Furthermore, all the results were interpreted in terms of enthalpic increments." @default.
- W2149352751 created "2016-06-24" @default.
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- W2149352751 date "2013-12-01" @default.
- W2149352751 modified "2023-10-14" @default.
- W2149352751 title "Energetics and molecular structure of alkyl 1-methylpyrrolecarboxylates (alkyl=methyl or ethyl)" @default.
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- W2149352751 doi "https://doi.org/10.1016/j.jct.2013.08.004" @default.
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