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FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO–LUMO and electronic structure calculations on 4-chloro-3-nitrotoluene

Inorganic ChemistryEngineeringNatural SciencesApplied PhysicsAb InitioElectronic Structure CalculationsComputational ChemistryQuantum ChemistryChemistryElectronic StructureDft StudiesSpectra-structure CorrelationAb-initio Method