Gas-phase thermochemistry of chloropyridines
2005; Elsevier BV; Volume: 406; Issue: 1-3 Linguagem: Inglês
10.1016/j.cplett.2005.02.098
ISSN1873-4448
AutoresJosé R. B. Gomes, Luı́sa M.P.F. Amaral, Manuel A.V. Ribeiro da Silva,
Tópico(s)Thermal and Kinetic Analysis
ResumoThe gas-phase standard molar enthalpy of formation of the 2,3,5-trichloropyridine compound was derived from the enthalpies of combustion of the crystalline solid measured by rotating-bomb calorimetry and its enthalpy of sublimation obtained by Calvet microcalorimetry at T = 298.15 K. The standard enthalpies of formation for this compound and for the other chlorosubstituted pyridines were determined by DFT calculations. The experimental enthalpy of formation of 2,3,5-trichloropyridine is (65.8 ± 2.3) kJ mol−1, in excellent agreement with the B3LYP/6-311+G(2d,2p)//B3LYP/6-31G(d) value. The affinity of pyridine to some metal cations was also calculated at the same DFT level of theory and compared with experimental data.
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