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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Competition between Halogen Bonding and π-Hole Interactions Involving Various Donors: The Role of Dispersion Effects
Antonio Bauzá1, Antonio Frontera2
1Departament de Química, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122 Palma de Mallorca (Baleares) (Spain).
Abstract:
In this study several σ- and π-hole complexes between IF and pnicogen ZO2 F (Z=P, As), chalcogen ChO3 (Ch=S, Se) and tetrel TrOF2 (Tr=Si, Ge) -bearing compounds were optimized at the RI-MP2/def2-TZVPD level of theory. All complexes were characterized as minima by frequency analysis calculations. In addition, a comparative CCSD(T) and DFT (with and without dispersion correction) study using the BP86, B3LYP and M06-2X method was done in order to analyze the role of dispersion effects in the σ-/π-hole binding. Finally the Bader's AIM analysis of several complexes was performed to further characterize the interactions discussed herein.
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