Spectroscopic and quantum chemical computation on molecular structure, AIM, ELF, RDG, NCI, and NLO activity of 4-VINYL benzoic acid: A DFT approach
R. Sukanya, D. Aruldhas, I. Hubert Joe, S. Balachandran
Topics & Concepts
Natural bond orbitalChemistryDensity functional theoryChemical shiftIntermolecular forceHOMO/LUMOMoleculeComputational chemistryBenzoic acidHydrogen bondMolecular orbitalRaman spectroscopyMolecular geometryCarbon-13 NMRMolecular physicsPhysical chemistryOrganic chemistryPhysicsQuantum mechanicsNonlinear Optical Materials ResearchCrystallography and molecular interactionsStructural and Chemical Analysis of Organic and Inorganic Compounds