Abstract The experimental FT-IR and FT-Raman spectra of 4 – [(3, 4 –dichlorophenyl) amino] 2 – methylidene 4 – oxo butanoic acid (DMOA) has been recorded. Quantum chemical calculations of geometry and vibrational wavenumbers of the title compound are carried out theoretically and were compared with the experimental results. NBO analysis, HOMO-LUMO, hardness, softness, first hyperpolarizability and molecular electrostatic potential results are also reported. The negative regions of the MEP are related to electrophilic reactivity and the positive regions to nucleophilic reactivity, as shown in the MEP plot and the title compound has several possible sites. Natural bonding orbital (NBO) assessment was completed with a reason to clarify charge transfer, inter hybridization and delocalization of electron density within the molecule. A computation of the first hyperpolarizability of the compound indicates that this class of substituted butanoic acid may be a good candidate as an NLO material. The study is extended to calculate the binding energy of the title compound with suitable protein by Autodock software. The RDG scatter graphs and the RDG gradient isosurface further illustrate that the interactions between DMOA belong to the van der Waals interactions.

中文翻译：

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通过 DFT 方法对 4 – [(3, 4 – 二氯苯基) 氨基] 2 – 亚甲基 4 – 氧代丁酸进行光谱研究、振动分配、福井函数、HOMO-LUMO、MEP 和分子对接评估

摘要 记录了 4 – [(3, 4 – 二氯苯基) 氨基] 2 – 亚甲基 4 – 氧代丁酸 (DMOA) 的实验 FT-IR 和 FT-拉曼光谱。从理论上对标题化合物的几何形状和振动波数进行了量子化学计算，并与实验结果进行了比较。还报告了 NBO 分析、HOMO-LUMO、硬度、柔软度、第一超极化率和分子静电势结果。MEP 的负区与亲电反应性有关，正区与亲核反应性有关，如 MEP 图中所示，标题化合物有几个可能的位点。完成自然键合轨道 (NBO) 评估是为了阐明分子内的电荷转移、相互杂化和电子密度的离域。化合物的第一超极化率的计算表明这类取代的丁酸可能是作为 NLO 材料的良好候选者。该研究扩展到通过 Autodock 软件计算标题化合物与合适蛋白质的结合能。RDG散点图和RDG梯度等值面进一步说明DMOA之间的相互作用属于范德华相互作用。