Exploration of Chromone-Based Thiosemicarbazone Derivatives: SC-XRD/DFT, Spectral (IR, UV–Vis) Characterization, and Quantum Chemical Analysis
Rabia Basri, Muhammad Khalid, Zahid Shafiq, Muhammad Tahir, Muhammad Usman Khan, Muhammad Nawaz Tahir, Muhammad Moazzam Naseer, Ataualpa Albert Carmo Braga
Abstract
. Overall results show that the crystals under investigation are polarized in nature with a good dipole moment. A comparative analysis with urea molecules clearly indicates that the studied compounds are acceptable NLO candidates and they can be used for future technological applications.
Topics & Concepts
Natural bond orbitalTriclinic crystal systemChemistryCrystallographyOrthorhombic crystal systemMolecular geometryHOMO/LUMOHyperpolarizabilityDensity functional theoryCrystal structureBasis setHydrogen bondIntramolecular forceProton NMRCarbon-13 NMRChemical shiftComputational chemistryPhysical chemistryPolarizabilityMoleculeStereochemistryOrganic chemistryNonlinear Optical Materials ResearchSynthesis and biological activityChemical synthesis and pharmacological studies