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Importance of solvent roles in molecular, electronic and dynamical properties, thermodynamic quantities, Mulliken charges, reactive analysis and molecular docking of 2-Bromo-1H-imidazole-4,5-dicarbonitrile

M. Lawrence, P. Rajesh, Ahmad Irfan, S. Muthu

2023Journal of Molecular Liquids10 citationsDOI

Topics & Concepts

MoleculeChemistryNatural bond orbitalComputational chemistryFukui functionHOMO/LUMOImidazoleChemical physicsDocking (animal)Molecular dynamicsElectronic structureStereochemistryOrganic chemistryNursingCatalysisMedicineElectrophileNonlinear Optical Materials ResearchSynthesis and Characterization of Heterocyclic CompoundsSynthesis and biological activity
Importance of solvent roles in molecular, electronic and dynamical properties, thermodynamic quantities, Mulliken charges, reactive analysis and molecular docking of 2-Bromo-1H-imidazole-4,5-dicarbonitrile | Litcius