Thermochemistry of organometallic compounds: Structure-property relationships in alkylferrocenes

• Published in: Chemical physics letters Vol. 739; p. 136911
• Main Authors: Verevkin, Sergey P., Emel’yanenko, Vladimir N., Zherikova, Kseniya V., Zelenina, Ludmila N., Zaitsau, Dzmitry H., Pimerzin, Andrey A.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.01.2020
• Subjects: Enthalpy of formation; Enthalpy of vaporization; Ferrocene derivatives; Quantum-chemical calculations; Vapor pressure; Enthalpy of vaporization; Ferrocene derivatives; Enthalpy of formation; Vapor pressure; Quantum-chemical calculations
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2019.136911

[Display omitted] •Vapor pressures of alkylferrocenes were measured by transpiration and static methods.•Vaporization enthalpies were derived and compared with the literature.•Experimental data were evaluated and validated with help of empirical methods.•Enthalpies of formation were validated by quantum chemistry.•Group-contribution method developed for prediction thermochemical properties. The standard molar enthalpies of vaporization of ethylferrocene n-butylferrocene, and 1,1‘-dimethylferrocene have been determined from the temperature dependence of vapor pressures measured by the transpiration method. Vapor pressures and vaporization enthalpy of the n-butylferrocene were also measured by the static method. The internal consistency of thermodynamic data on vaporization and formation enthalpies of alkyl-substituted ferrocenes has been proved by using structure-property analysis and quantum-chemical calculations. The simple procedures were developed for calculation enthalpies of vaporization and enthalpies of formation of alkyl substituted ferrocenes based on the reliable data for alkylsubstituted benzenes. Parameters of these procedures are expected to be transferable for prediction of thermodynamic properties of organometallic compounds.