基于G4计算的多键可约性热力学尺度。

IF 2.3 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemphyschem Pub Date : 2025-04-17 DOI:10.1002/cphc.202500203

José Elguero, Ibon Alkorta

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引用次数: 0

摘要

通过G4理论计算建立了多键还原性的原始尺度，分两步：1)将G4理论计算得到的气体生成热（ΔfH°）与NIST和ATcT的实验值进行比较，2)利用计算得到的ΔfH°（G4）确定加氢焓（ΔH2H°）。通过统计分析使这些值合理化。

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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_fH°) derived from G4 theoretical calculations with experimental values from NIST and ATcT, and 2) using the calculated Δ_fH° (G4) to determine the hydrogenation enthalpies (Δ_H2H°). A rationalization of these values is performed through statistical analysis.

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来源期刊

Chemphyschem 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

3.40%

发文量

425

审稿时长

1.1 months

期刊介绍： ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.