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

    Authors

    A. Dubey; H. P. Saha; R. H. Pink; S. R. Badu; D. N. Mahato; R. H. Scheicher; M. K. Mahanti; L. Chow;T. P. Das

    Comments

    Authors: contact us about adding a copy of your work at STARS@ucf.edu

    Abbreviated Journal Title

    Hyperfine Interact.

    Keywords

    boron trifluoride; quadrupole interactions; electronic structure; Physics, Atomic, Molecular & Chemical; Physics, Condensed Matter; Physics, Nuclear

    Abstract

    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.

    Journal Title

    Hyperfine Interactions

    Volume

    176

    Issue/Number

    1-3

    Publication Date

    1-1-2007

    Document Type

    Article; Proceedings Paper

    Language

    English

    First Page

    45

    Last Page

    50

    WOS Identifier

    WOS:000259462700008

    ISSN

    0304-3843

    Share

    COinS