A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives
Gabriel K. Macedo, Roberto L. A. Haiduke
Abstract
The substituent effect on the covalent character of C–H bonds in methane derivatives is evaluated by means of local descriptors based on the topology of the electron density. Halogens, −OH, −SH, ═O, ═S, −NO2, −NH2, and −OCH3 increase the covalent character of the remaining C–H bonds, while alkaline metals (−Li and −Na) result in the opposite trend. This study proposes that the inductive effect is due to polarization changes driven by substituent charges.
Topics & Concepts
SubstituentInductive effectHalogenCovalent bondChemistryAtoms in moleculesMethaneMoleculeDensity functional theoryComputational chemistryPolarization (electrochemistry)Electron densityNon-covalent interactionsElectronStereochemistryOrganic chemistryHydrogen bondPhysical chemistryQuantum mechanicsPhysicsAlkylCrystallography and molecular interactionsAdvanced Chemical Physics StudiesOrganic Chemistry Cycloaddition Reactions