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Thermochemistry of 1-alkylimidazoles

2014; Elsevier BV; Volume: 80; Linguagem: Inglês

10.1016/j.jct.2014.08.020

1096-3626

Joana Vitorino, Filipe Agapito, Carlos E. S. Bernardes, Manuel E. Minas da Piedade,

Thermal and Kinetic Analysis

The standard molar enthalpies of vaporization, ΔvapHmo, of 1-ethyl, 1-butyl, and 1-octylimidazole, at T = 298.15 K, were measured by Calvet-drop microcalorimetry. The values determined, together with results of high-level ab initio calculations (W1-F12 and CCSD(T)-F12) and published ΔvapHmo data were used to obtain the enthalpies of formation in the gaseous and liquid states of 1-alkylimidazole compounds ranging from 1-methylimidazole to 1-dodecylimidazole. Structure-energetics trends related to the alkyl chain length are discussed.