Work

A Thermodynamic Scale of Multiple Bonds Reducibility Based on G4 Calculations

Year: 2025

Type: article

Abstract: 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.

Source: ChemPhysChem

DOI: 10.1002/cphc.202500203

Authors: José Elguero, Ibon Alkorta

Institution: Instituto de Química Médica

Language: English

Topic: Chemical Thermodynamics and Molecular Structure

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,550

Funder: Ministerio de Ciencia e Innovación