A Thermodynamic Scale of Multiple Bonds ReducibilityBased 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 (ΔfH°) derived from G4 theoretical calculations with experimental values from NIST and ATcT, and 2) using the calculated ΔfH° (G4) to dete...
| Autores: | , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2025 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/391336 |
| Acceso en línea: | http://hdl.handle.net/10261/391336 |
| Access Level: | acceso abierto |
| Palabra clave: | ab initio calculations ATcT thermodynamic base hydrogenation linear free energy relationships multiplebonds reducibility NIST |
| Sumario: | 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 (ΔfH°) derived from G4 theoretical calculations with experimental values from NIST and ATcT, and 2) using the calculated ΔfH° (G4) to determine the hydrogenation enthalpies (ΔH2H°). A rationalization of these values is performed through statistical analysis. |
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