The title Schiff base compound, (E)-2-{[(4-methoxynaphthalen-1-yl)methylidene]amino}-4-methylphenol, C₁₉H₁₇NO₂ (I), was synthesized via the reaction of 2-amino-4-methylphenol with 4-methoxynaphthalene-1-carbaldehyde. The structure of I was characterized by NMR, IR and UV–Vis spectroscopies in different solvents. The interatomic contacts in the crystal structure were explored using Hirshfeld surface analysis, which, together with the two-dimensional fingerprint plots, confirm the predominance of dispersion forces in the crystal structure. The molecule of I has a twisted conformation, with the mean plane of the naphthalene ring system being inclined to the plane of the phenol ring by 33.41 (4)°. In the crystal, molecules are linked by C—H…O hydrogen bonds to form inversion dimers. There are parallel-displaced π–π interactions present, together with C—H…π interactions, resulting in the formation of a three-dimensional structure. The anticorrosion potential of I was also investigated using density functional theory (DFT) in the gas phase and in various solvents. The compound was shown to exhibit significant anticorrosion properties for iron and copper. The molecular structure of I was determined by DFT calculations at the M062X/6-311+g(d) level of theory and compared with the crystallographically determined structure. Local and global reactivity descriptors were computed to predict the reactivity of I. Excellent agreement was observed between the calculated results and the experimental data.

中文翻译：

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(E)-2-{[(4-甲氧基萘-1-基)亚甲基]氨基}-4-甲基苯酚的合成和晶体结构：Hirshfeld 表面分析、DFT 计算和防腐研究

标题希夫碱化合物，( E )-2-{[(4-甲氧基萘-1-基)亚甲基]氨基}-4-甲基苯酚，C ₁₉ H ₁₇ NO ₂ ( I )，通过2-的反应合成氨基-4-甲基苯酚与4-甲氧基萘-1-甲醛。I的结构通过不同溶剂中的NMR、IR和UV-Vis光谱进行了表征。使用赫什菲尔德表面分析探索了晶体结构中的原子间接触，该分析与二维指纹图一起证实了晶体结构中色散力的主导地位。I分子具有扭曲构象，萘环系的平均平面与酚环平面倾斜33.41(4)°。在晶体中，分子通过CH…O氢键连接形成反转二聚体。存在平行位移的 π-π 相互作用，以及 C-H…π 相互作用，从而形成三维结构。还使用密度泛函理论 (DFT) 研究了I在气相和各种溶剂中的防腐潜力。该化合物对铁和铜表现出显着的防腐性能。I的分子结构通过M062X/6-311+g(d)理论水平的DFT计算确定，并与晶体学确定的结构进行比较。计算局部和全局反应性描述符来预测I的反应性。计算结果与实验数据之间观察到极好的一致性。