Structural Investigation and Hirshfeld Surface Analysis of 2-6-Dimethoxy-4-((2-Nitrophenylimin)Methyl) Phenol.

IF 2.5 4区化学 Q3 CHEMISTRY, ORGANIC

Current organic synthesis Pub Date : 2025-01-01 DOI:10.2174/0115701794309830240529042210

Hasan Inac

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引用次数: 0

Abstract

Introduction: The reaction between 4-hydroxy-3,5-dimethoxyenzaldehyde and 2-nitroaniline has been discovered, and the final product has been identified such as 2-6-dimethoxy- 4-((2-nitrophenylimin)methyl)phenol (C1).

Materials and methods: X-ray diffraction examination per-formed on a single crystal provided conclusive evidence regarding the structure. Crystallography reveals that the two molecules A and B that were enclosed within the asymmetric unit are struc-turally distinct from one another. C-H·O, N-H·O, and O-H·O bonding is primarily respon-sible for the crystal packing stability. HO and off-set stacking interactions also contribute to the crystal packing's overall stability.

Results: To do further research into the intermolecular interactions, the Hirshfeld surface analysis technique is utilized. It is possible to determine the partiality of the interatomic contacts to create crystal packing interactions by computing the improvement ratio for those contacts. In addition, computational research is carried out with the B3LYP/6-31G(d,p) model to determine the amount of energy that is required for molecular pairs to interact.

Conclusion: The study concluded the roles those different kinds of interaction energy play in maintaining the stability of the molecular pair.

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2-6-二甲氧基-4-（（2-硝基苯基limin）甲基）苯酚的结构研究和Hirshfeld表面分析。

简介：发现了4-羟基-3,5-二甲氧基甲醛与2-硝基苯胺的反应，并鉴定了最终产物2-6-二甲氧基- 4-（（2-硝基苯基limin）甲基）苯酚（C1）。材料和方法：对单晶进行的x射线衍射检查为其结构提供了确凿的证据。晶体学显示，在不对称单元内的两个分子A和B在结构上彼此不同。C-H·O、N-H·O和O- h·O键对晶体填充稳定性起主要作用。HO和偏置堆叠相互作用也有助于晶体填料的整体稳定性。结果：为了进一步研究分子间相互作用，采用了Hirshfeld表面分析技术。通过计算原子间接触的改进比，可以确定原子间接触产生晶体堆积相互作用的倾向性。此外，利用B3LYP/6-31G（d,p）模型进行了计算研究，以确定分子对相互作用所需的能量。结论：研究总结了不同类型的相互作用能在维持分子对稳定性中的作用。

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来源期刊

Current organic synthesis 化学-有机化学

CiteScore

3.40

自引率

5.60%

发文量

审稿时长

6-12 weeks

期刊介绍： Current Organic Synthesis publishes in-depth reviews, original research articles and letter/short communications on all areas of synthetic organic chemistry i.e. asymmetric synthesis, organometallic chemistry, novel synthetic approaches to complex organic molecules, carbohydrates, polymers, protein chemistry, DNA chemistry, supramolecular chemistry, molecular recognition and new synthetic methods in organic chemistry. The frontier reviews provide the current state of knowledge in these fields and are written by experts who are internationally known for their eminent research contributions. The journal is essential reading to all synthetic organic chemists. Current Organic Synthesis should prove to be of great interest to synthetic chemists in academia and industry who wish to keep abreast with recent developments in key fields of organic synthesis.