Selected systems bearing carbon-chlorine (Csingle bondCl) bond and their complexes with two representative Lewis bases have been examined by means of quantum-chemistry DFT calculations to gain a deeper insight into the parameters affecting the halogen bond (XB) interaction. The dependence of the C hybridization (sp, sp2, sp3) and induction (by replacing the H atoms with the F electron-withdrawing atoms) on the polar flattening (PF), the σ-hole and the charge transfer (CT) in the XB complex has been unraveled.
Halogen bond interaction: Role of hybridization and induction
Belpassi, Leonardo
2021
Abstract
Selected systems bearing carbon-chlorine (Csingle bondCl) bond and their complexes with two representative Lewis bases have been examined by means of quantum-chemistry DFT calculations to gain a deeper insight into the parameters affecting the halogen bond (XB) interaction. The dependence of the C hybridization (sp, sp2, sp3) and induction (by replacing the H atoms with the F electron-withdrawing atoms) on the polar flattening (PF), the σ-hole and the charge transfer (CT) in the XB complex has been unraveled.File in questo prodotto:
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