Abstract The title compound [2-(2-nitrobenzylidene)-amino naphthalene] [C17H12N2O2] prepared by the reaction of 4-nitrobenzaldehyde (4NB) with 2- naphthylamine (2NA) in ethanol, was crystallized in the monoclinic system with the space group P21/c, with lattice parameters a = 17.8202(12)A, b = 4.9655(3)A, c = 15.3417(10)A, α = 90°, β = 96.303(2)°, γ = 90° and Z = 4. The asymmetric unit comprises a single Schiff base molecule. Title molecule is almost planar, the dihedral angle between the benzene rings and naphthalene ring is 8.90(8)°. The revision of intermolecular interactions using Hirshfeld surface analysis established that the most important role in the stability of crystal structure was provided by hydrogen bonding interactions. Various intermolecular interactions and their energies are quantified using PIXEL calculations. An adequate agreement has been found between the calculated and the experimental geometrical parametersthe title compound. The HOMO and LUMO analysis is used to determine the charge transfer between the benzene and naphthalene rings.

中文翻译：

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[2-(2-硝基亚苄基)-氨基萘]的晶体结构、Hirshfeld表面分析、像素能量和分子电子特性

摘要 标题化合物[2-(2-硝基苯亚甲基)-氨基萘][C17H12N2O2]由4-硝基苯甲醛(4NB)与2-萘胺(2NA)在乙醇中反应制备，在单斜晶系中以空间群结晶。 P21/c, 晶格参数 a = 17.8202(12)A, b = 4.9655(3)A, c = 15.3417(10)A, α = 90°, β = 96.303(2)°, γ = 90° and Z = 4. 不对称单元包含单个席夫碱分子。标题分子几乎为平面，苯环与萘环的二面角为8.90(8)°。使用 Hirshfeld 表面分析对分子间相互作用的修正确定了晶体结构稳定性中最重要的作用是由氢键相互作用提供的。使用 PIXEL 计算量化各种分子间相互作用及其能量。已发现标题化合物的计算几何参数和实验几何参数之间具有充分的一致性。HOMO 和 LUMO 分析用于确定苯环和萘环之间的电荷转移。