化学
分子轨道
计算化学
基准集
密度泛函理论
分子振动
对接(动物)
分子几何学
分子
轨道能级差
结晶学
有机化学
医学
护理部
作者
K. Parveen Begaum,T. P. Prabhu,S. Kaleeswaran,Shine Kadaikunnan,Ghulam Abbas,S. Muthu,İrem Kestek,Ayşen Alaman Ağar,E. B. Poyraz,Necmi Dege
标识
DOI:10.1016/j.molstruc.2023.136348
摘要
The Schiff base compound1-(3-((4-(diethylamino)-2-hydroxybenzylidene)amino)phenyl)ethan-1-one (34D2HA) has been synthesized and characterized by FT-IR, XRD techniques. The title compound was optimized. From the calculated perspective, the title compound's Natural bond orbital, Molecular Electrostatic Potential, Electron Localization Function, Localized-Orbital Locator, Frontier Molecular Orbital, Mulliken charges and Fukui function properties were also examined. The vibrational analysis of 34D2HA were investigated by means of computational calculations. The intensity of vibrational bands and the fundamental frequencies were evaluated by the standard B3LYP method on the basis set of 6-311G(d,p) combination with diffusion function + + are done by density functional theory (DFT). In addition to PED, VEDA was utilized to predict vibrational assignment. The absorptions were analysed theoretically using UV-Vis spectra with different solvents. The experimental and computed bond parameters exhibit a strong agreement. The infrared frequency calculations lead overall agreement with observed spectral patterns. Besides, ADME studies have been carried out and this compound satisfies with Lipinski's rule of five. The results of protein- ligand docking using the Auto Dock method with various proteins suggest that the molecule has pharmaceutical properties against receptors.
科研通智能强力驱动
Strongly Powered by AbleSci AI