Crystal growth of Piperazine and a dual approach to electron density mapping and bonding insights

IF 2.8 4区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Journal of Materials Science: Materials in Electronics Pub Date : 2025-02-21 DOI:10.1007/s10854-025-14418-6

Praveen Joshwa Ramesh, S. Israel, Rajesh Paulraj, C. Anzline

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Abstract

Multifunctional single crystal of Piperazine were grown successfully by solution growth method. A good crystalline nature of the Piperazine single crystal characterized by UV–Vis, Powder XRD spectrum. A Panoramic study of the titled organic compound has been investigated for the experimental charge density with Density Functional Theory. Quantum Chemical calculations performed using the correlation function of Becke Three Lee Yang Parr for this Piperazine molecule with the basis set of 6311G + + (d,p). Optimized structural infer have been studied thoroughly via vibrational properties, chemical properties and other parameters. Nature and strength of interaction visualized in Electron Localization Function and Localized Orbital Locator, numerically calculated in (3, − 1) Bond critical points from Topological Analysis by using Bader’s AIM theory. Shared shell interaction and Lone pairs were found in the N–C bonding. This organic compound has a global electrophilicity index of 2.228 eV and it is a soft molecule with good electrophile, analyzed from the Frontier orbital analysis. Possible interaction site was evaluated in the Molecular Electrostatic Potential.

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哌嗪的晶体生长和电子密度映射和键的双重方法

用溶液生长法制备了哌嗪多功能单晶。通过紫外可见光谱、粉末XRD光谱对所制得的哌嗪单晶进行了表征。用密度泛函理论对有机化合物的实验电荷密度进行了全景研究。利用Becke Three Lee Yang Parr的相关函数对该哌嗪分子进行了量子化学计算，基集为6311g++ (d,p)。通过振动性能、化学性能等参数对优化后的结构进行了深入的研究。相互作用的性质和强度在电子局域化函数和局域化轨道定位器中可视化，通过使用Bader 's AIM理论在拓扑分析中的（3,−1）键临界点中数值计算。在N-C键中发现了共享壳相互作用和孤对。该有机化合物的整体亲电性指数为2.228 eV，是一种具有良好亲电性的软分子。在分子静电势中评估了可能的相互作用位点。

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来源期刊

Journal of Materials Science: Materials in Electronics 工程技术-材料科学：综合

CiteScore

5.00

自引率

7.10%

发文量

1931

审稿时长

2 months

期刊介绍： The Journal of Materials Science: Materials in Electronics is an established refereed companion to the Journal of Materials Science. It publishes papers on materials and their applications in modern electronics, covering the ground between fundamental science, such as semiconductor physics, and work concerned specifically with applications. It explores the growth and preparation of new materials, as well as their processing, fabrication, bonding and encapsulation, together with the reliability, failure analysis, quality assurance and characterization related to the whole range of applications in electronics. The Journal presents papers in newly developing fields such as low dimensional structures and devices, optoelectronics including III-V compounds, glasses and linear/non-linear crystal materials and lasers, high Tc superconductors, conducting polymers, thick film materials and new contact technologies, as well as the established electronics device and circuit materials.