Modeling the conformational preference, spectroscopic properties, UV light harvesting efficiency, biological receptor inhibitory ability and other physico-chemical properties of five imidazole derivatives using quantum mechanical and molecular mechanics tools
Jamelah S. Al‐Otaibi, Aljawhara H. Almuqrin, Y. Sheena Mary, Renjith Thomas
Topics & Concepts
Natural bond orbitalHyperpolarizabilityDensity functional theoryImidazoleChemistryComputational chemistryMolecular orbitalBasis setMoleculeChemical physicsStereochemistryOrganic chemistryPolarizabilitySynthesis and biological activityNonlinear Optical Materials ResearchFree Radicals and Antioxidants