Molecular electrostatic potential as a general and versatile indicator for electronic substituent effects: statistical analysis and applications
Donghan Shin, YounJoon Jung
Abstract
, Hirshfeld charge analysis) do not demonstrate the statistical normality. Furthermore, we illustrate that MESP can be extensively adopted to strengthen the validity of the linear free energy relationships (LFERs) under various chemical conditions. The results revealed that the MESP shift derived by a functional group on a mono-substituted benzene ring is a strong predictor for the substituent effects on the electronic behaviours in chemical reactions; thus, it can serve as an alternative to other empirical parameters such as the Hammett or Swain-Lupton parameters, or the charge shift.
Topics & Concepts
SubstituentNormalityComputational chemistryElectrostaticsChemistryStatistical analysisElectrostatic interactionChemical physicsStatistical physicsPhysical chemistryStereochemistryMathematicsPhysicsStatisticsComputational Drug Discovery MethodsMachine Learning in Materials ScienceFree Radicals and Antioxidants