Quantum computational, Spectroscopic investigations on benzofuranylcarbonylpyrazolopyridine by DFT/TD-DFT: Synthesis, Structure, NBO and NLO research
Shimaa Abdel Halim, Magdy A. Ibrahim
Topics & Concepts
ChemistryNatural bond orbitalBasis setMulliken population analysisComputational chemistryDensity functional theoryHOMO/LUMOMoleculePolarizable continuum modelPartial chargeHyperpolarizabilityPhysical chemistryPolarizabilityOrganic chemistrySolvationNonlinear Optical Materials ResearchSynthesis and biological activityChemical synthesis and pharmacological studies