Nuclear quadrupole interactions and electronic structure of BF3 ∙H2O complex

This work deals with first-principles investigation of the electronic structure of the BF3 ∙H2O complex which is important in catalysis of organic reactions and polymerization. The dissociation energy of the BF3 ∙H2O complex and the nuclear quadrupole interaction parameters for the excited nuclear state 19F* (I = 5/2) of the fluorine nuclei have been studied. Our investigation shows that the complexation bond BO between the BF3 and H2O units is strongly influenced by the larger electronegativity of Oxygen as compared to Nitrogen in BF3 ∙NH3. The quadrupole coupling constants of 19F* and the asymmetry parameter are however quite close to those for BF3 ∙NH3. The likely reasons for these features of these two important catalytic systems are suggested.