Conformers of 1,2,3,4 –tetrahydroisoquinoline in S0 and S1: An analysis through potential energy surface, hardness principles and vibrational spectroscopy
Santu Das, Lakshmikanta Das, Abhijit Chakraborty
Topics & Concepts
Conformational isomerismChemistryExcited stateMolecular orbitalAb initioPotential energy surfaceMolecular physicsTime-dependent density functional theoryAb initio quantum chemistry methodsAtomic physicsPotential energySpectroscopyDensity functional theoryComputational chemistryMoleculePhysicsOrganic chemistryQuantum mechanicsNonlinear Optical Materials ResearchPhotochemistry and Electron Transfer StudiesAdvanced Chemical Physics Studies