蒽的分子对接和 DFT 计算:量子化学方法的启示

IF 1.5 4区 材料科学 Q3 Chemistry
Rajendran Vijayakumar, Arangarajan Viji, Karuppaiya Vanasundari, Vadivel Balachandran, Antony Prabhu Arockia Dass
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引用次数: 0

摘要

(2E)-1-(Anthracen-9-yl)-3-(4-nitrophenyl)prop-2-en-1-one 的分子结构和光谱数据是通过 DFT (B3LYP) 6-31G(d,p) 和 6-31G+(d,p) 基集计算获得的。对分子的几何形状进行了全面优化,计算了振动光谱,并根据振动模式的势能分布 (PED) 分配了基本振动。分子参数,如键长和键角,也是用相同的理论水平计算的。分子内电荷转移通过自然键轨道分析(NBO)进行计算。此外,还计算了分子静电势(MEP)、HOMO - LUMO、福井函数、RDG 和 ELF。根据分子对接结果预测了生物效应。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Molecular Docking and DFT Calculations of Anthracene: Insights from Quantum Chemical Methods

Molecular Docking and DFT Calculations of Anthracene: Insights from Quantum Chemical Methods

Molecular Docking and DFT Calculations of Anthracene: Insights from Quantum Chemical Methods

The molecular structure and spectroscopic data of (2E)-1-(Anthracen-9-yl)-3-(4-nitrophenyl)prop-2-en-1-one are obtained from DFT (B3LYP) with 6-31G(d,p) and 6-31G+(d,p) basis set calculations. The geometry of the molecule is fully optimized, vibrational spectra are calculated and fundamental vibrations are assigned on the basis of potential energy distribution (PED) of the vibrational modes. Molecular parameters such as bond length and bond angle are calculated with the same level of theory. The intramolecular charge transfer is calculated by means of natural bond orbital analysis (NBO). Besides, the molecular electrostatic potential (MEP), HOMO - LUMO, Fukui functions, RDG and ELF are performed. The biological effect is made on the basis of prediction of molecular docking results.

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来源期刊
CiteScore
2.50
自引率
6.70%
发文量
121
审稿时长
1.9 months
期刊介绍: The journal Crystal Research and Technology is a pure online Journal (since 2012). Crystal Research and Technology is an international journal examining all aspects of research within experimental, industrial, and theoretical crystallography. The journal covers the relevant aspects of -crystal growth techniques and phenomena (including bulk growth, thin films) -modern crystalline materials (e.g. smart materials, nanocrystals, quasicrystals, liquid crystals) -industrial crystallisation -application of crystals in materials science, electronics, data storage, and optics -experimental, simulation and theoretical studies of the structural properties of crystals -crystallographic computing
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