Spectroscopic characterization and structural insights of 4,4,4-trifluoro-1-(2-naphthyl)-1,3-butanedione using vibrational, optical, electronic spectra, reduced density gradient and quantum chemical calculations
D. Jaya Reshmi, H. Marshan Robert, D. Aruldhas, I. Hubert Joe, S. Balachandran
Topics & Concepts
Natural bond orbitalChemistryDelocalized electronDensity functional theoryHOMO/LUMOMoleculeFukui functionBasis setComputational chemistryElectron localization functionRaman spectroscopyGround stateMolecular orbitalAtoms in moleculesPhysical chemistryMolecular physicsElectrophileAtomic physicsElectronOrganic chemistryPhysicsCatalysisOpticsQuantum mechanicsNonlinear Optical Materials ResearchPhotochemistry and Electron Transfer StudiesChemical synthesis and pharmacological studies