Abstract Vibrational spectral analysis and quantum chemical computations based on density functional theory have been performed on the anti-neuronal drug 4-(2-aminoethyl) morpholine. The geometry, intermolecular hydrogen bond, and harmonic vibrational frequencies of the title molecule have been investigated with the help of B3LYP method. The calculated molecular geometry has been compared with the experimental data. The various intramolecular interactions have been exposed by natural bond orbital analysis. Analysis of SERS bands in comparison to the normal Raman spectrum indicates the chemisorption of the drug on the silver surface. The analysis of the electron density of HOMO and LUMO gives an idea of the delocalization and low value of energy gap indicates electron transport in the molecule and thereby bioactivity. Effective docking of the drug molecule with 2C6C protein also enhances its bioactive nature.

中文翻译：

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抗神经元药物4-(2-氨基乙基)吗啉的构效关系、振动光谱研究及分子对接分析

摘要 基于密度泛函理论对抗神经元药物4-(2-氨基乙基)吗啉进行了振动光谱分析和量子化学计算。借助 B3LYP 方法研究了标题分子的几何结构、分子间氢键和谐波振动频率。计算出的分子几何形状已与实验数据进行了比较。自然键轨道分析揭示了各种分子内相互作用。与正常拉曼光谱相比的 SERS 带分析表明药物在银表面上的化学吸附。对 HOMO 和 LUMO 的电子密度的分析给出了离域的概念，能隙的低值表明分子中的电子传输，从而具有生物活性。