Exploration of Noncovalent Interactions, Chemical Reactivity, and Nonlinear Optical Properties of Piperidone Derivatives: A Concise Theoretical Approach
Muhammad Khalid, Akbar Ali, Muhammad Fayyaz ur Rehman, Muhammad Mustaqeem, Shehbaz Ali, Muhammad Usman Khan, Sumreen Asim, Naseeb Ahmad, Muhammad Hamzah Saleem
Abstract
) values of all compounds were observed to be larger in magnitude at the aforesaid functional than the standard compound.
Topics & Concepts
Natural bond orbitalHyperpolarizabilityHOMO/LUMOPolarizabilityChemistryComputational chemistryDensity functional theoryElectronegativityBasis setDelocalized electronIonization energyMolecular orbitalMoleculeIonizationOrganic chemistryIonNonlinear Optical Materials ResearchOrganic Chemistry Cycloaddition ReactionsChemical synthesis and pharmacological studies