A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach
Anam Rubbab Pasha, Muhammad Khalid, Zahid Shafiq, Muhammad Usman Khan, Muhammad Moazzam Naseer, Muhammad Nawaz Tahir, Riaz Hussain, Ataualpa Albert Carmo Braga, Rifat Jawaria
Topics & Concepts
ChemistryElectronegativityNatural bond orbitalHOMO/LUMOIonization energyElectrophileComputational chemistryArylMoleculeDensity functional theoryCovalent bondElectron affinity (data page)NucleophileReactivity (psychology)Fukui functionPhysical chemistryCrystallographyIonizationOrganic chemistryAlternative medicineCatalysisAlkylMedicinePathologyIonNonlinear Optical Materials ResearchMetal complexes synthesis and propertiesCrystal Structures and Properties