This article represents the spectroscopic and computational studies of two new pyrazine compounds. In order to establish the structure and functional nature of the compounds, we have employed Fourier transformed infrared (FT-IR) and Raman spectra, nuclear magnetic resonance (NMR) spectra, and ultraviolet (UV) absorptions and have compared them with the simulated computational spectra and found that they are in the agreeable range. Simulated hyperpolarisability values are used to obtain the nonlinear optic (NLO) activity of the compound, to be used in organic electronic materials. The charge transfer and related properties was investigated by the simulation of electronic spectrum with time dependent density functional theory (TD-DFT). Natural transition orbitals (NTO) provides information about which region of the molecules are more involved in the electronic transitions and the charge transfer properties for the lowest energy excitation have been analyzed on the basis of electron density variation. Molecular dynamics simulations provide information about the behavior of the molecule in solutions. Frontier orbital analysis and study of various reactivity descriptors like ALIE and Fukui provided deep knowledge on the reactivity side. Molecular docking has been also performed to investigate the interaction between title molecules and exhibits inhibitory activity against Pseudomonas aeruginosa Enoyl-Acyl carrier protein reductase (Fabl).

本文介绍了两种新的吡嗪化合物的光谱和计算研究。为了确定化合物的结构和功能性质，我们使用了傅立叶变换红外（FT-IR）和拉曼光谱，核磁共振（NMR）光谱和紫外（UV）吸收量，并将它们与模拟计算值进行了比较。光谱，发现它们在可接受的范围内。模拟的超极化率值用于获得该化合物的非线性光学（NLO）活性，并将其用于有机电子材料中。通过使用时变密度泛函理论（TD-DFT）对电子光谱进行仿真，研究了电荷转移和相关特性。自然跃迁轨道（NTO）提供有关分子的哪个区域更多地参与电子跃迁的信息，并且已基于电子密度变化分析了最低能量激发的电荷转移性质。分子动力学模拟提供了有关溶液中分子行为的信息。前沿轨道分析和对各种反应性描述符（如ALIE和Fukui）的研究为反应性方面提供了深厚的知识。还进行了分子对接研究标题分子之间的相互作用并表现出对 分子动力学模拟提供了有关溶液中分子行为的信息。前沿轨道分析和对各种反应性描述符（如ALIE和Fukui）的研究为反应性方面提供了深厚的知识。还进行了分子对接研究标题分子之间的相互作用并表现出对 分子动力学模拟提供了有关溶液中分子行为的信息。前沿轨道分析和对各种反应性描述符（如ALIE和Fukui）的研究为反应性方面提供了深厚的知识。还进行了分子对接研究标题分子之间的相互作用并表现出对铜绿假单胞菌烯酰基-酰基载体蛋白还原酶（Fab1）。