Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterization, reduced density gradient and nonlinear optical investigation on (E)-N'-(4-nitrobenzylidene)-2-(quinolin-8-yloxy) acetohydrazide monohydrate: A combined experimental and DFT approach
Oumeria Kourat, Ahmed Djafri, Nadia Benhalima, Youcef Megrouss, Nour El Houda Belkafouf, Rachida Rahmani, Jean‐Claude Daran, Ayada Djafri, Abdelkader Chouaıh
Topics & Concepts
HyperpolarizabilityChemistryNatural bond orbitalDensity functional theoryChemical shiftBasis setMoleculeComputational chemistryIntermolecular forceCrystal (programming language)van der Waals forceHOMO/LUMOPhysical chemistryCrystallographyOrganic chemistryPolarizabilityComputer scienceProgramming languageNonlinear Optical Materials ResearchSynthesis and biological activityStructural and Chemical Analysis of Organic and Inorganic Compounds