Correlation between structural and optical properties of π-conjugated acrylonitrile derivatives: Insights from X-ray, energy frameworks, TD-DFT and charge density analysis
M. Udayakumar, Margarita Cerón, Paulina Ceballos, M. Judith Percino, Subbiah Thamotharan
Topics & Concepts
ChemistryIntermolecular forceDensity functional theoryAcrylonitrilePyridineCrystal structureCrystallographyConjugated systemMolecular orbitalCharge densityLattice energyComputational chemistryMoleculeOrganic chemistryPolymerQuantum mechanicsPhysicsCopolymerCrystallography and molecular interactionsStructural and Chemical Analysis of Organic and Inorganic CompoundsPolymer Synthesis and Characterization