Calorimetric and computational study of indanones

Area of Science:

• Thermochemistry
• Organic Chemistry
• Computational Chemistry

Background:

• Accurate thermodynamic data is crucial for understanding chemical reactions and molecular stability.
• Enthalpies of formation and sublimation for indanone derivatives are not extensively documented.

Purpose of the Study:

• To experimentally determine the standard molar enthalpies of formation in the gas phase for 1-indanone, 2-indanone, and 1,3-indandione.
• To measure the standard molar enthalpies of sublimation for these compounds.
• To computationally investigate the energetic stabilities and geometries of these molecules.

Main Methods:

• Static bomb combustion calorimetry was used to measure enthalpies of combustion.
• Correlation-gas chromatography and Calvet microcalorimetry were employed for sublimation enthalpy measurements.
• Density functional theory (DFT) calculations were performed to determine molecular geometries and stabilities.

Main Results:

• Standard molar enthalpies of formation in the gas phase were derived: 1-indanone (-64.0 ± 3.8 kJ mol⁻¹), 2-indanone (-56.6 ± 4.8 kJ mol⁻¹), and 1,3-indandione (-165.0 ± 2.6 kJ mol⁻¹).
• Standard molar enthalpies of sublimation were experimentally determined for 1-indanone and 2-indanone, and derived for 1,3-indandione.
• Vaporization and fusion enthalpies were also reported, alongside DFT-calculated stable geometries and energetic stabilities.

Conclusions:

• The study provides essential experimental thermochemical data for 1-indanone, 2-indanone, and 1,3-indandione.
• The combined experimental and computational approach offers a comprehensive understanding of the energetic properties of these indanone derivatives.
• This data serves as a valuable resource for further chemical and physical studies involving these compounds.