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The DFT method has been employed in the exploration on dihydrogen-bonded amine-borane complexes, with a special emphasis on the dimerization and substituent group effect. Stable dihydrogen bonded complexes can be generated from these amine-borane monomers with the appearance of NHδ+…Hδ-B interactions. The binding energy decreases gradually with the increase of the steric effect of the substituents...
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