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

S. S
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引用次数: 0

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.
关于 1,4-二硝基哌嗪-2-羧酸的结构特征、振动方面、化学位移和电子特性的计算研究:对供体-受体相互作用和热力学性质的见解
本研究利用计算模拟全面研究了 1,4-二硝基哌嗪-2-羧酸的分子特性。通过严谨的分析,研究探讨了该化合物的结构特征、振动赋值、化学位移、电子特性、供体-受体相互作用、Mulliken 原子电荷、分子静电位面 (MESP) 和热力学参数。研究结果提供了对该化合物行为的复杂见解,揭示了其在各种化学环境中的潜在应用。这项全面的研究极大地促进了我们对 1,4-二硝基哌嗪-2-羧酸基本性质的理解,为进一步的研究工作和实际应用提供了宝贵的知识。对这些性质的详细阐释有望推动从制药到材料科学等各个领域的发展,标志着在当代化学中充分利用这种化合物的潜力方面迈出了重要的一步。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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