Some strong dimers of borazine – A DFT treatment
Abstract
Borazine is an interesting compound, and considered weakly aromatic. In the present study, weak and strong dimers of borazine are defined and some strong dimers of borazine are considered within the restrictions of density functional theory at the level of B3LYP/cc-PVTZ. All the structures considered are electronically stable, thermodynamically exothermic and have favorable Gibbs’ free energy of formation values at the standard states. Various quantum chemical properties of them, including the HOMO and LUMO energies, UV-VIS spectra, etc., have been obtained and discussed. Also the NICS (0) data have been obtained for the simplest strong dimer and some discussion is provided.
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