Nuclear quadrupole interactions and electronic structure of BF3 ∙H2O complex

Abstract

This work deals with first-principles investigation of the electronic structure of the BF 3 •H 2 O complex which is important in catalysis of organic reactions and polymerization. The dissociation energy of the BF 3 •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 •NH 3. The quadrupole coupling constants of 19 F* and the asymmetry parameter are however quite close to those for BF 3 •NH 3 . The likely reasons for these features of these two important catalytic systems are suggested.

First principles study of nuclear quadrupole interactions in the molecular solid BF3 and the nature of binding between the molecules

“…For the evaluation of the dissociation energy of each BF 3 molecule in the cluster simulating the solid, we have adopted the procedure described in the cases of the molecular complexes [7,8] BF 3 -NH 3 , BF 3 -H 2 O and solid halogens [1]. We have used the pair approximation as in these other systems, calculating, and summing, the pair dissociation energies for the central molecule with each of the four nearest neighbors using HF procedure combined with MBPT.…”

“…Energy(HF) for the central molecule due only to intermolecular interactions at the HF level only. As discussed for the other systems [1,7,8], the many-body effect derived from the difference [Dis. Energy (HF + MP2) − Dis.…”