Density functional theory (DFT)

Alkylation Regioselectivity Characterization Molecular docking Electron density Ionic liquid Absorption spectra X-ray crystallography B3LYP/6-31G(d,p) Menshutkin reaction S N 2 transition state Five-membered ring transition state Bronsted acidic ILs Esterification, etherification, and Pinacol rearrangement Molecular level understanding Reaction Conditions Literature Review Reaction Mechanism Catalysis Introduction to Pyrazoles Quantum Chemical Calculations Energy Minimization π-Electron Density Schiff Base Mechanistic Insights UV-Visible Spectroscopy Spectroscopic Analysis Ionic Liquid Synthesis Properties of the Ionic Liquid Theoretical Calculations Reaction Mechanisms Solvation and Ion Pairing Thermodynamic and Kinetic Analysis Applications and Future Prospects Molecular Dynamics (MD) Simulations X-ray Diffraction (XRD) Transition State Calculations Electronic Structure Analysis Pseudorotaxane Orientational stereoisomerism NMR spectroscopy (Nuclear Magnetic Resonance) Isothermal titration calorimetry (ITC) 6-picoline