A B3LYP-D3 computational study of electronic, structural and torsional dynamic properties of mono-substituted naphthalenes: the effect of the nature and position of substituent
Amina Benalia, Abdelali Boukaoud, Rachid Amrani, Adel Krid
Topics & Concepts
SubstituentChemistryDensity functional theoryComputational chemistryHOMO/LUMOReactivity (psychology)HalogenRaman spectroscopySpectroscopyMolecular geometryPhysical chemistryMoleculeStereochemistryOrganic chemistryAlkylPhysicsQuantum mechanicsMedicineAlternative medicinePathologyNonlinear Optical Materials ResearchFree Radicals and AntioxidantsMolecular spectroscopy and chirality