Thermodynamic evaluations of the acceptorless dehydrogenation and hydrogenation of pre-aromatic and aromatic N-heterocycles in acetonitrile

Qian, Bao-Chen; Wang, Xiao; Wang, Qi; Zhu, Xiao-Qing; Shen, Guang-Bin

doi:10.1039/d3ra08022f

RSC Adv.

2024

DOI: 10.1039/d3ra08022f

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Thermodynamic evaluations of the acceptorless dehydrogenation and hydrogenation of pre-aromatic and aromatic N-heterocycles in acetonitrile

Bao-Chen Qian,

Xiao Wang,

Qi Wang

et al.

Abstract: This work focuses on two new thermodynamic parameters of pre-aromatic and aromatic N-heterocycles to offer a precise insight into their chemical hydrogen storage and hydrogenation reactions.

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Establishing the Thermodynamic Cards of Dipine Models’ Oxidative Metabolism on 21 Potential Elementary Steps

Shen,

Gao,

Jia

et al. 2024

Molecules

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Dipines are a type of important antihypertensive drug as L-calcium channel blockers, whose core skeleton is the 1,4-dihydropyridine structure. Since the dihydropyridine ring is a key structural factor for biological activity, the thermodynamics of the aromatization dihydropyridine ring is a significant feature parameter for understanding the mechanism and pathways of dipine metabolism in vivo. Herein, 4-substituted-phenyl-2,6-dimethyl-3,5-diethyl-formate-1,4-dihydropyridines are refined as the structurally closest dipine models to investigate the thermodynamic potential of dipine oxidative metabolism. In this work, the thermodynamic cards of dipine models’ aromatization on 21 potential elementary steps in acetonitrile have been established. Based on the thermodynamic cards, the thermodynamic properties of dipine models and related intermediates acting as electrons, hydrides, hydrogen atoms, protons, and two hydrogen ions (atoms) donors are discussed. Moreover, the thermodynamic cards are applied to evaluate the redox properties, and judge or reveal the possible oxidative mechanism of dipine models.

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Establishing the Thermodynamic Cards of Dipine Models’ Oxidative Metabolism on 21 Potential Elementary Steps

Shen,

Gao,

Jia

et al. 2024

Molecules

View full text Add to dashboard Cite

show abstract

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Thermodynamic evaluations of the acceptorless dehydrogenation and hydrogenation of pre-aromatic and aromatic N-heterocycles in acetonitrile

Abstract: This work focuses on two new thermodynamic parameters of pre-aromatic and aromatic N-heterocycles to offer a precise insight into their chemical hydrogen storage and hydrogenation reactions.

Cited by 1 publication

References 51 publications

Establishing the Thermodynamic Cards of Dipine Models’ Oxidative Metabolism on 21 Potential Elementary Steps

Establishing the Thermodynamic Cards of Dipine Models’ Oxidative Metabolism on 21 Potential Elementary Steps

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