Crystal growth and physico-chemical characterization of an organic 2-amino-6-methyl pyridinium L-tartrate single crystal for optoelectronic device applications

Priyadharshini, E.; Vinothkumar, P.; Jayaprakash, P.; Venda, S.

doi:10.1007/s10854-022-09750-0

Cited by 6 publications

(1 citation statement)

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“…The molecular electrostatic potential surface (MESP) is a valuable tool for evaluating electron density in a specific area around a molecule, providing valuable insights into potential nucleophilic and electrophilic reaction sites. The color-coded map offers a visual representation of the compound's characteristics, including its shape, chemical reactivity, size, charge density, and reactive regions [46,47]. Colors like red, white, and blue on the map indicate electrophilic, neutral, and nucleophilic areas.…”

Section: Molecular Electrostatic Potential Surfacementioning

confidence: 99%

Computational study on the structural features, vibrational aspects, chemical shifts, and electronic properties of 1,4-Dinitrosopiperazine-2-carboxylic acid: Insights into donor-acceptor interactions and thermodynamic properties

2023

Int. Res. J. multidiscip. Technovation

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This study employs computational simulations to comprehensively investigate the molecular properties of 1,4-Dinitrosopiperazine-2-carboxylic acid. Through rigorous analysis, the research explores the compound's structural characteristics, vibrational assignments, chemical shifts, electronic properties, donor-acceptor interactions, Mulliken atomic charges, molecular electrostatic potential surface (MESP), and thermodynamic parameters. The findings provide intricate insights into the behavior of the compound, unveiling potential applications in diverse chemical contexts. This thorough examination contributes significantly to our understanding of the fundamental properties of 1,4-Dinitrosopiperazine-2-carboxylic acid, offering invaluable knowledge for both further research endeavors and practical applications. The detailed elucidation of these properties holds promise for advancements in various fields, from pharmaceuticals to materials science, marking a significant stride towards harnessing the full potential of this compound in contemporary chemistry.

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Section: Molecular Electrostatic Potential Surfacementioning

confidence: 99%