In the present study, Density functional theory (DFT) is used for the analysis of molecular structure of 2-(2-Benzylphenoxy)-N, N-dimethylethanamine (2BNDA). The optimization of the title compound were calculated by the method B3LYP/6–311++G (d,p) basis set in gas phase. Frequency assignments of the vibrational spectra were carried with potential energy distribution (PED). The electronic properties namely UV–Vis, HOMO-LUMO, MEP maps have been obtained by IEFPCM model with different solvation effects which is based TD-DFT method. The donor and acceptor charge transfer mechanism has been explained by the natural bond orbital investigation and its maximum for π* (C6 – C10) $\to$ π* (C3 – C9) with a value 216.33 Kcal/mol for the title compound. Furthermore, the electrophilic and nucleophilic regions have been shown by Fukui function analysis. The electron localization function (ELF), Localized orbital locator (LOL) with contour maps and RDG has been depicted to know the chemically active regions. Finally, a molecular docking study is carried out to investigate antihistamine activity of the title compound.

在本研究中，密度泛函理论（DFT）用于分析2-（2-苄基苯氧基）-N,N-二甲基乙胺（2BNDA）的分子结构。标题化合物的优化通过气相中的B3LYP/6–311++G (d,p)基组方法进行计算。振动谱的频率分配是通过势能分布（PED）进行的。通过基于TD-DFT方法的具有不同溶剂化效应的IEFPCM模型获得了电子性质，即UV-Vis、HOMO-LUMO、MEP图。供体和受体电荷转移机制已通过自然键轨道研究及其 π* (C6 – C10) 的最大值进行了解释$\to$标题化合物的 π* (C3 – C9) 值为 216.33 Kcal/mol。此外，通过福井函数分析显示了亲电和亲核区域。电子定位功能 (ELF)、具有等值线图的局域轨道定位器 (LOL) 和 RDG 已被描述为了解化学活性区域。最后，进行分子对接研究以研究标题化合物的抗组胺活性。