A Thermodynamic Scale of Multiple Bonds Reducibility Based on G4 Calculations
An original scale for the reducibility of multiple bonds is established through G4 theoretical calculations in two steps: 1) comparing the gas heats of formation (Δ<sub>f</sub>H°) derived from G4 theoretical calculations with experimental values from NIST and ATcT, and 2) using the calculated Δ<sub>f</sub>H° (G4) to determine the hydrogenation enthalpies (Δ<sub>H2</sub>H°). A rationalization of these values is performed through statistical analysis.
Authors
- Ibón Alkorta (ORCID: https://orcid.org/0000-0001-6876-6211)
- José Elguero (ORCID: https://orcid.org/0000-0002-9213-6858)
Institutions
- Instituto de Química Médica (ES)
Publication Details
- Journal
- ChemPhysChem
- Published
- 2025-04-17
- DOI
- https://doi.org/10.1002/cphc.202500203
- Primary Topic
- Advanced Chemical Physics Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.00