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Structural vibrational analysis (FT-IR, FT-Raman), electronic studies based on solvents (UV–Vis, non-linear optics, frontier molecular orbitals, molecular electrostatic potential, natural bond orbital and Fukui evaluation) and Hirshfeld surface analysis on 4-chloroacetophenone

M. Vennila, R. Rathikha, S. Muthu, A. Senthil, A. Jeelani, Ahmad Irfan

2022Journal of the Indian Chemical Society17 citationsDOI

Topics & Concepts

ChemistryNatural bond orbitalFukui functionMolecular orbitalHOMO/LUMOBasis setMolecular geometryComputational chemistryAtomic orbitalRaman spectroscopyBond lengthDensity functional theoryElectrophileHyperpolarizabilityMoleculePhysical chemistryMolecular physicsOrganic chemistryOpticsElectronPhysicsQuantum mechanicsCatalysisPolarizabilityNonlinear Optical Materials ResearchFree Radicals and AntioxidantsOrganic Chemistry Cycloaddition Reactions
Structural vibrational analysis (FT-IR, FT-Raman), electronic studies based on solvents (UV–Vis, non-linear optics, frontier molecular orbitals, molecular electrostatic potential, natural bond orbital and Fukui evaluation) and Hirshfeld surface analysis on 4-chloroacetophenone | Litcius