Chemical Methodologies · 2019 · 17 citations · 0 references
Natural SciencesChemistryMedicinal ChemistryComputational ChemistryQuantum ChemistryTheoretical ChemistryDensity Functional TheoryFunctional GroupsMolecular Orbital TheoryMolecular Property PredictionQuantitative Structure-activity RelationshipsStructure-activity Relationship AnalysisBiological Activity FeaturesElectronic Structure AnalysisHighest Occupied Molecular OrbitalIonic LiquidsLowest Unoccupied Molecular OrbitalPhysical PropertiesQuantum Chemical Property PredictionStructure-reactivity Relationships
The physical properties, chemical and biological properties are evaluated through the Density Functional Theory (DFT) of molecular mechanics. The difference between Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) is starting from -5.91 to 6.15, which means that chemical reactions change the same for all anions. The biological activity of predictions given by QSAR calculation is forecasted where the PIC50 of all ionic liquids is near or less than -4.00, as a result, these are considered as the highly bioactive ionic liquids. To identify these molecules, computational data is used to determine the vibrational and electronic spectrum.