Abstract

The spectral properties of 2-amino 1-naphthalene sulfonic acid were investigated using Fourier transform infrared, Raman, and ultra violet-visible techniques as well as density functional theory. Employing the distribution of potential energy, extensive analysis of vibrational spectrum assignments has been performed. Natural bond orbital was used to study the interactions between the donor and acceptor. The molecular electrostatic potential is used to quantify the visual bio-active portions of the molecule. The computed highest occupied molecular orbital and lowest unoccupied molecular orbital values for different solvents indicates the electron stimulation features. Elucidation of localized orbital locator, electron localization function, reduced density gradient, electron-hole distribution analysis, and drug-likeness are also executed. As revealed by molecular docking research, substituents that target amino acids have antiviral action.

摘要

利用傅里叶变换红外、拉曼、紫外-可见技术以及密度泛函理论研究了2-氨基1-萘磺酸的光谱性质。利用势能的分布，对振动谱分配进行了广泛的分析。自然键轨道用于研究供体和受体之间的相互作用。分子静电势用于量化分子的视觉生物活性部分。计算出的不同溶剂的最高占据分子轨道和最低未占据分子轨道值表明了电子刺激特征。还对局域轨道定位器、电子局域函数、减小的密度梯度、电子空穴分布分析和药物相似性进行了阐明。