Abstract
The study of two complexes of fluorenonophane with CHCl3 and CHBr3 molecules has revealed that they differ mainly by the halogen bonds between host and guest molecules. The experimental and theoretical quantum chemical study has shown that the strength of a halogen bond depends on the nature of a halogen atom as well as its orientation to the π-system. The more positive electrostatic potential was revealed at the bromine atom indicating the stronger halogen bond with its participation that was confirmed by the interaction energies calculated for corresponding dimers and the evaluation of the true energy of a halogen bond. The orientation of the chlorine atom at the carbon aromatic atom instead of the center of the benzene ring leads to the shortest Hal…C distance that points out the stronger interaction according to the geometrical characteristics. The EDA analysis of the fluorenonophane complexes with CHCl3 and CHBr3 and their analogs with one halogen atom replaced by the hydrogen atom allows us to presume that the nature of halogen bonding is rather dispersive than electrostatic.
Highlights
Weak intermolecular interactions of various types are of great interest for many years [1,2,3,4]
To understand the nature of halogen bonding, the energy decomposition analysis (EDA) was carried out for dimers formed by fluorenonophane and a haloform molecule and the same dimers with a halogen atom replaced by a hydrogen atom
The analysis of geometrical characteristics as well as the Hirshfeld surface analysis proved to be uninformative for comparing halogen bonds formed by chlorine or bromine atoms
Summary
Weak intermolecular interactions of various types are of great interest for many years [1,2,3,4]. After cooling down to room temperature, the solvent was removed in vacuo, diluted HCl (1:10) was added to the residue to adjust the pH of the aqueous layer to 5 and the crude bisphenol was extracted with CHCl3 (4 ́100 mL).
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