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

Selvaraj S

doi:10.54392/irjmt2411

Authors

Selvaraj S Department of Physics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences (SIMATS), Thandalam, Chennai, 602105, Tamil Nadu, India. Author https://orcid.org/0000-0001-5252-3792

DOI:

https://doi.org/10.54392/irjmt2411

Keywords:

Carboxylic acid, Piperazine, DFT, NBO, HOMO-LUMO, MESP

Abstract

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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