Crystal growth and vibrational spectroscopic studies on the novel nlo active piperazine-1,4-diium 3-phenyl-2-propenoate single crystal by experimental and computational technique
Adlin D. Steffy, D. Arul Dhas, I. Hubert Joe, B. Gunasekaran, G. Vinitha
Topics & Concepts
HyperpolarizabilityChemistryNatural bond orbitalCrystal (programming language)Hydrogen bondPolarizabilityMoleculeBasis setDensity functional theoryvan der Waals forceCrystallographyComputational chemistrySteric effectsHOMO/LUMOSingle crystalStereochemistryOrganic chemistryProgramming languageComputer scienceNonlinear Optical Materials ResearchCrystallography and molecular interactionsCrystal structures of chemical compounds