Molecular structure, Hirshfeld surface and density functional theoretical analysis of a NLO active chalcone derivative single crystal—A quantum chemical approach
C. Shruthi, V. Ravindrachary, B. Guruswamy, D. Jagadeesh Prasad, Janet Goveas, Karthik Kumara, N.K. Lokanath
Topics & Concepts
ChemistryHyperpolarizabilityOrthorhombic crystal systemBand gapCrystal (programming language)HOMO/LUMODensity functional theorySingle crystalSecond-harmonic generationCrystallographyMolecular orbitalCrystal structureMoleculeAnalytical Chemistry (journal)Physical chemistryComputational chemistryOpticsPolarizabilityOrganic chemistryMaterials scienceOptoelectronicsProgramming languagePhysicsComputer scienceLaserNonlinear Optical Materials ResearchCrystal structures of chemical compoundsSynthesis and biological activity