Spectroscopic characterization (IR, UV-Vis), and HOMO-LUMO, MEP, NLO, NBO Analysis and the Antifungal Activity for 4-Bromo-N-(2-nitrophenyl) benzamide; Using DFT Modeling and In silico Molecular Docking
Suzan K. Alghamdi, Faheem Abbas, Rageh K. Hussein, Abdulrahman G. Alhamzani, N.T. El‐Shamy
Topics & Concepts
ChemistryNatural bond orbitalHOMO/LUMOLipinski's rule of fiveComputational chemistryMoleculeDensity functional theoryElectrophileDocking (animal)StereochemistryOrganic chemistryIn silicoBiochemistryCatalysisMedicineGeneNursingSynthesis and biological activityNonlinear Optical Materials ResearchSynthesis and Characterization of Heterocyclic Compounds