Title

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

Authors

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

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