Abstract

The experimental spectral studies and quantum level theoretical studies were carried out by Density Functional Theory on the compound 1-(diphenylmethyl)piperazine (1DPMP). The optimized geometry and the vibrational frequencies have been computed by the Density Functional Theory with B3LYP method and 6-311++G(d,p) basis set. The observed values of ¹H and ¹³C chemical shifts were compared with the theoretical method called Gauge-Independent Atomic Orbital. The topological studies on the 1DPMP have been carried out by Atoms In Molecules theory. The stability of the compound is determined by Natural Bond Orbital analysis. By using Time-Dependent Density Functional Theory mechanism, the maximum absorption wavelength was obtained and compared with the UV–Vis experimental spectrum. By using the frontier molecular orbitals, the energy values and all other important parameters were elucidated. The NonLinear Optical characteristics such as dipole moment, polarizability, and hyperpolarizability of 1DPMP were analyzed by changing the keyword on the same basis set. The reactive areas around the molecule were found by Molecular Electrostatic Potential studies. Furthermore, ADME studies have also been carried out. The best orientation of ligand–protein has been performed by the molecular docking process with the ligand 1DPMP to find the anti-cancer activity with JAK3 and Filaggrin proteins.

摘要

通过密度泛函理论对化合物1-(二苯甲基)哌嗪(1DPMP)进行了实验光谱研究和量子水平理论研究。优化的几何形状和振动频率已经通过密度泛函理论与 B3LYP 方法和 6-311++G(d,p) 基组进行了计算。¹ H 和¹³的观测值C 化学位移与称为规范无关原子轨道的理论方法进行了比较。1DPMP的拓扑研究是由Atoms In Molecules理论进行的。化合物的稳定性通过自然键轨道分析确定。利用时间相关密度泛函理论机制，获得最大吸收波长，并与紫外-可见光谱实验光谱进行比较。通过使用前沿分子轨道，阐明了能量值和所有其他重要参数。通过在同一基组上改变关键字，分析了1DPMP的偶极矩、极化率和超极化率等非线性光学特性。通过分子静电势研究发现了分子周围的反应区域。此外，还进行了 ADME 研究。