Nucleophilicity Prediction <i>via</i> Multivariate Linear Regression Analysis
Manuel Orlandi, Margarita Escudero‐Casao, Giulia Licini
Abstract
for virtually any class of nucleophiles in different solvents for a set of 341 data points. The key descriptors of the model were found to account for the proton affinity, solvation energies, and sterics.
Topics & Concepts
NucleophileMultivariate statisticsReactivity (psychology)Steric effectsChemistrySolvationSet (abstract data type)Computational chemistryComputer scienceMathematicsStereochemistryStatisticsOrganic chemistryMoleculeProgramming languagePathologyMedicineAlternative medicineCatalysisChemical Reaction MechanismsOrganic Chemistry Cycloaddition ReactionsDNA and Nucleic Acid Chemistry