Synthesis, growth, DFT, and HOMO-LUMO studies on pyrazolemethoxy benzaldehyde single crystals
G. Amudha, R. Santhakumari, D. Chandrika, S. Mugeshini, N. Rajeswari, Suresh Sagadevan
Topics & Concepts
Natural bond orbitalHyperpolarizabilityMonoclinic crystal systemHOMO/LUMOMaterials scienceCrystal (programming language)Thermogravimetric analysisDensity functional theoryMolecular orbitalDifferential thermal analysisSingle crystalCrystallographyRaman spectroscopyBasis setThermal analysisMolecular geometryCrystal structureAnalytical Chemistry (journal)DiffractionChemistryComputational chemistryMoleculeOpticsOrganic chemistryThermalPhysicsPolarizabilityThermodynamicsComputer scienceProgramming languageNonlinear Optical Materials ResearchCrystallography and molecular interactionsSynthesis and biological activity