Synthesis of Diaminopyrimidine Sulfonate Derivatives and Exploration of Their Structural and Quantum Chemical Insights via SC-XRD and the DFT Approach
Akbar Ali, Muhammad Khalid, Muhammad Nawaz Tahir, Muhammad Imran, Muhammad Ashfaq, Riaz Hussain, Mohammed A. Assiri, Imran Khan
Abstract
were found to be in close correspondence. Both the molecules reveal substantial NLO responses that can be significant for their utilization in advanced applications.
Topics & Concepts
HyperpolarizabilityNatural bond orbitalStackingDensity functional theorySulfonateMolecular orbitalChemistryMoleculeHydrogen bondCrystallographyNon-covalent interactionsAtoms in moleculesComputational chemistryAtomic orbitalOrganic chemistryPhysicsSodiumPolarizabilityElectronQuantum mechanicsNonlinear Optical Materials ResearchSynthesis and biological activityChemical synthesis and pharmacological studies