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首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Experimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole
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Experimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole

机译：甲硝唑的实验性和理论电荷密度，分子间相互作用和静电性能

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摘要

Metronidazole is a radiosensitizer; it crystallizes in the monoclinic system with space group P2_1/c. The crystal structure of metronidazole has been determined from high-resolution X-ray diffraction measurements at 90 K with a resolution of (sin θ/λ)_(max) = 1.12 ?~(-1). To understand the charge-density distribution and the electrostatic properties of metronidazole, a multipole model refinement was carried out using the Hansen-Coppens multipole formalism. The topological analysis of the electron density of metronidazole was performed using Bader's quantum theory of atoms in molecules to determine the electron density and the Laplacian of the electron density at the bond critical point of the molecule. The experimental results have been compared with the corresponding periodic theoretical calculation performed at the B3LYP/6-31G** level using CRYSTAL09. The topological analysis reveals that the N-O and C-NO_2 exhibit less electron density as well as negative Laplacian of electron density. The molecular packing of crystal is stabilized by weak and strong inter- and intramolecular hydrogen bonding and H· · ·H interactions. The topological analysis of O-H· · ·N, C-H· · ·O and H· · ·H intra- and intermolecular interactions was also carried out. The electrostatic potential of metronidazole, calculated from the experiment, predicts the possible electrophilic and nucleophilic sites of the molecule; notably, the hydroxyl and the nitro groups exhibit large electronegative regions. The results have been compared with the corresponding theoretical results.
机译：甲硝唑是一种放射胶质剂;它在具有空间组P2_1 / c的单斜晶体系中结晶。已经从90 k处的高分辨率X射线衍射测量确定了甲硝唑的晶体结构，分辨率（SINθ/λ）_（max）= 1.12？〜（-1）。为了了解甲硝唑的电荷密度分布和静电性能，使用Hansen-Coppens多极形式主义进行多极模型细化。使用庞大的量子的原子在分子中进行核心唑的电子密度的拓扑分析，以确定分子键临界点处的电子密度和电子密度的拉普拉斯。将实验结果与使用Crystal09在B3LYP / 6-31G **水平下进行的相应的周期性理论计算进行了比较。拓扑分析显示，N-O和C-NO_2表现出较少的电子密度以及电子密度的负拉普拉斯。晶体的分子包装通过弱和强和分子内氢键和H··H相互作用稳定。 O-H···N，C-H···O和H···h内和分子间相互作用的拓扑分析也进行了分析。从实验计算的甲硝唑的静电电位预测分子的可能的亲电和亲核基位;值得注意的是，羟基和硝基基团表现出大的电负剂区域。结果与相应的理论结果进行了比较。

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