The standard thermodynamic functions of ethyl-, formyl-, and benzoylferrocene in the ideal gas state

Abstract

The standard enthalpies of formation of gaseous ethylferrocene, formylferrocene, and benzoylferrocene were calculated at the B3LYP/6-311+G(3df,2p)//B3LYP/6-31G(d,p) level of density functional theory using the method of isodesmic reactions. The absolute entropy, heat capacity, and enthalpy were calculated for ethylferrocene and formylferrocene by statistical thermodynamics methods over the temperature range 100–1000 K. The molecular constants necessary for calculations (structural parameters, vibrational frequencies, and internal rotation potential) were estimated at the B3LYP/6-31G(d,p) level. Empirical estimates were used to check the reliability and mutual consistency of literature experimental data on the enthalpies of formation and entropies of several ferrocene derivatives. Unreliable data were revealed and more reliable estimates of their errors were obtained.