Electrochemistry of pyridine derivatives

Turovska, Baiba; Goba, I.; Lielpētere, Anna; Glezer, V. T.

doi:10.1007/s10008-023-05425-w

Cited by 3 publications

(1 citation statement)

References 28 publications

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“…These compounds find extensive applications in pharmacology, agrochemistry, organic synthesis, and industry. Despite the wide range of oxidizing agents available for this process, from inorganic salts, solid supports, microwaves, ultrasound, enzymes, UV-Vis, organo-inorganic molecular systems to Cytochrome P-450 [9][10][11][12][13][14][15][16][17], the oxidative aromatization of dihydropyridines presents real issues. These include the steric constrain and reactivity of functional groups in the molecule, sensitivity to various reagents and reaction conditions, and the formation of secondary products.…”

Section: Introductionmentioning

confidence: 99%

Oxidative Aromatization of Some 1,4-Dihydropyridine Derivatives Using Pyritic Ash in Eco-Sustainable Conditions

Morales,

Villavicencio,

Cervantes

et al. 2023

Ecsoc 2023

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Section: Introductionmentioning

confidence: 99%

Oxidative Aromatization of Some 1,4-Dihydropyridine Derivatives Using Pyritic Ash in Eco-Sustainable Conditions

Morales,

Villavicencio,

Cervantes

et al. 2023

Ecsoc 2023

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A bimetallic ZIF-based cathode with additional supplements of Zn2+ for zinc ion battery

Zang,

Zhao,

Meng

et al. 2024

Journal of Energy Storage

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Oxidation Potential of 2,6-Dimethyl-1,4-dihydropyridine Derivatives Estimated by Structure Descriptors

Jäntschi

2024

Symmetry

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Linear relationships, expressing the electrochemical properties of molecules as functions of structure, give insight into the associated electrochemical process and are a tool for prediction. Many biological activities rely on water-based dissociation, making electrochemical properties a bridge between structure and activity. Motivated by a previous study, a replica is made here on a different dataset in order to validate/invalidate the previously reported results. There are several methods for obtaining structure-based descriptors. Some of the methods have been devised to account for molecular topology, some to account for molecular geometry, and others to account for both. Two methods are involved here to derive structure-based descriptors and further obtain structure–property relationships (FMPI and ChPE). In order to express structure descriptors, both FMPI and ChPE express first the topology of the molecule, using the heavy atoms identity matrix and the heavy atoms adjacency matrix, both square symmetric matrices in the belief that symmetry is one major factor of molecular stability. A set of 2,6-dimethyl-1,4-dihydropyridine derivatives with oxidation peak potentials and coulometrically determined number of electrons experimental data is subjected to the search for structure–activity relationships. Even if the 2,6-dimethyl-1,4-dihydropyridine is a symmetric compound (of Cs point group), their derivatives are generally not symmetric (9 out of 24 are asymmetric). The dataset is subjected to descriptive and inferential statistics in order to filter out the most relevant structure–activity relationship. The geometry is built using three levels of theory (one from molecular mechanics and two others from density functionals, of which one accounts for the interaction with water as solvent). One challenge of picking one out of two reported measured values is dealt with by calculating the likelihood associated with the two choices. Relevant structure–activity models are extracted and discussed. The use of in vivo (in water, SM8 model) models in geometry optimization (from MMFF94 and B3LYP and to M06 + Water SM8) results in a precision gain, but this is, in most of the cases, not statistically significant, and this can be considered a negative result.

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Electrochemistry of pyridine derivatives

Cited by 3 publications

References 28 publications

Oxidative Aromatization of Some 1,4-Dihydropyridine Derivatives Using Pyritic Ash in Eco-Sustainable Conditions

Oxidative Aromatization of Some 1,4-Dihydropyridine Derivatives Using Pyritic Ash in Eco-Sustainable Conditions

A bimetallic ZIF-based cathode with additional supplements of Zn2+ for zinc ion battery

Oxidation Potential of 2,6-Dimethyl-1,4-dihydropyridine Derivatives Estimated by Structure Descriptors

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