N'-苄基苯甲酰肼中一维氢键有机框架（1D-HOF）和电荷转移动力学的探索：全面的结构和量子计算研究,Journal of Molecular Structure

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N'-苄基苯甲酰肼中一维氢键有机框架（1D-HOF）和电荷转移动力学的探索：全面的结构和量子计算研究
Journal of Molecular Structure ( IF 4.0 ) Pub Date : 2024-02-28 , DOI: 10.1016/j.molstruc.2024.137845
C.S. Karthik , N. Maithra , A.H. Udaya Kumar , Jothi Ramalingam Rajabathar , K.P. Sukrutha , M.K. Hema , N.K. Lokanath

这项研究利用实验和计算技术对 (NBBH) 进行了全面的结构分析，揭示了其非共价相互作用和电荷转移动力学。单晶 X 射线衍射研究高精度地证实了三维分子结构，揭示了 NBBH 分子的斜方晶系和非平面性。研究了超分子相互作用，包括氢键和短分子间相互作用，为将分子实体组装成广泛的框架奠定了基础。赫什菲尔德表面分析通过氢键和短接触的可视化提供了对晶体系统中分子间相互作用的深入了解。能量框架分析进一步探讨了成对相互作用能量，强调色散力在稳定晶格中的作用。密度泛函理论研究，包括分子轨道分析和全局化学反应性描述符，可以更深入地了解 NBBH 的电子结构、氧化还原电位和电荷转移特性。自然键轨道分析揭示了一维氢键有机链内的电荷转移机制，突出了有助于分子稳定的超共轭相互作用。使用降低密度梯度方法的非共价相互作用分析可可视化分子内和分子间相互作用，为 NBBH 晶体结构中一维网络链的形成和稳定性提供有价值的见解。在电子和空穴转移过程的背景下讨论重组能，强调其对于理解分子框架内的电荷转移动力学的重要性。观察到的重组能和电荷迁移率之间的反比关系有助于深入了解材料的稳定性和电导率。电子电荷密度分布分析提供了 NBBH 分子内电子的详细空间分布。这些发现对于理解 NBBH 的分子特性和在各个领域的潜在应用具有重要意义。

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Exploration of one-dimensional hydrogen bonding organic framework (1D-HOF) and charge transfer dynamics in N’-benzylbenzohydrazide: A comprehensive structural and quantum computational investigation

This study presents a comprehensive structural analysis of (NBBH) using experimental and computational techniques, shedding light on its non-covalent interactions and charge transfer dynamics. Single crystal X-ray diffraction studies confirm the three-dimensional molecular structure with high precision, revealing an orthorhombic crystal system and non-planarity of the NBBH molecule. Supramolecular interactions, including hydrogen bonds and short intermolecular interactions, are investigated, forming the basis for the assembly of molecular entities into extensive frameworks. Hirshfeld surface analysis provides insights into the intermolecular interactions in the crystal system, with the visualization of hydrogen bonds and short contacts. Energy framework analysis further explores pairwise interaction energies, emphasizing the role of dispersive forces in stabilizing the crystal lattice. Density functional theory studies, including molecular orbital analysis and global chemical reactivity descriptors, offer a deeper understanding of the electronic structure, redox potential, and charge transfer properties of NBBH. Natural bond orbital analysis reveals the charge transfer mechanism within the 1D Hydrogen-Bonded Organic chain, highlighting hyperconjugative interactions contributing to the stabilization of the molecule. Non-covalent interaction analysis using the Reduced Density Gradient method visualizes intra and intermolecular interactions, providing valuable insights into the formation and stability of the 1D network chain in the crystal structure of NBBH. Reorganization energy is discussed in the context of electron and hole transfer processes, emphasizing its importance in understanding the charge transfer dynamics within the molecular framework. The observed inverse relationship between reorganization energy and charge mobility contributes a key insight into the stability and conductivity of the material. The electron charge density distribution analysis, provides a detailed spatial distribution of electrons within the NBBH molecule. The findings have implications for understanding the molecular properties and potential applications of NBBH in various fields.

更新日期：2024-02-28

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