Abstract

In this study, we describe the synthesis and structural characterization of novel 3,6,8-trimethoxyquinoline (2) by X-ray, FT-IR, NMR analysis, and its computational investigations. The molecular geometry of title coumpound was also optimized by using density functional theory (DFT/B3LYP) and Hartree–Fock (HF) methods with the 6-311 G(d,p) basis set, and geometric parameters were compared with the experimental data. Theoretical calculations are a good way for obtaining comprehensive information about global and local chemical activity, and chemical and molecular properties that reveal the nucleophilic and electrophilic nature. Molecular electrostatic potential (MEP) distribution, thermodynamic parameters, frontier molecular orbitals (FMOs), Fukui functions, and net charge analysis of (2) were also investigated. Also, the interactions between the molecule with DNA bases such as guanine, adenine, thymine, and cytosine were investigated by using the electrophilicity-based charge transfer (ECT) method and charge transfer (ΔN) for investigating the charge transfer, electrophilic, and nucleophilic nature.

摘要

在本研究中，我们通过 X 射线、FT-IR、NMR 分析及其计算研究描述了新型 3,6,8-三甲氧基喹啉 ( 2 )的合成和结构表征。利用密度泛函理论（DFT/B3LYP）和Hartree-Fock（HF）方法，在6-311 G(d,p)基组下优化了标题化合物的分子几何结构，并将几何参数与实验数据进行了比较. 理论计算是获取有关全局和局部化学活动以及揭示亲核和亲电性质的化学和分子性质的综合信息的好方法。分子静电势（MEP）分布，热力学参数，前沿分子轨道（FMOs），福井函数和的净电荷的分析（2) 也进行了调查。此外，通过使用基于亲电性的电荷转移 (ECT) 方法和电荷转移 (Δ N ) 研究了用于研究电荷转移、亲电和胞嘧啶等 DNA 碱基的分子与 DNA 碱基之间的相互作用。亲核性质。