Nuclear quadrupole interactions and electronic structure of BF(3)center dot H(2)O complex

This work deals with first-principles investigation of the electronic structure of the BF(3)center dot H(2)O complex which is important in catalysis of organic reactions and polymerization. The dissociation energy of the BF(3)center dot H(2)O complex and the nuclear quadrupole interaction parameters for the excited nuclear state (19)F* (I = 5/2) of the fluorine nuclei have been studied. Our investigation shows that the complexation bond BO between the BF(3) and H(2)O units is strongly influenced by the larger electronegativity of Oxygen as compared to Nitrogen in BF(3)center dot NH(3.) The quadrupole coupling constants of (19)F* and the asymmetry parameter are however quite close to those for BF(3)center dot NH(3). The likely reasons for these features of these two important catalytic systems are suggested