Harmonic force constants of boron trihalides and some mixed halides of boron

A reliable set of harmonic force constants was calculated for BF 3, BCl 3, BBr 3, BI 3, BF 2Cl, BF 2Br, BCl 2F, BCl 2Br, BBr 2F, and BBr 2Cl using the observed vibrational frequencies of these compounds (containing 10B or 11B isotopes) and the iterative consistency method. The final force field repr...

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Bibliographic Details
Published in:Journal of molecular structure. Theochem 1994-02, Vol.304 (3), p.279-284
Main Authors: Anacona, Juan Roberto, Loroño, Marcos
Format: Article
Language:English
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Summary:A reliable set of harmonic force constants was calculated for BF 3, BCl 3, BBr 3, BI 3, BF 2Cl, BF 2Br, BCl 2F, BCl 2Br, BBr 2F, and BBr 2Cl using the observed vibrational frequencies of these compounds (containing 10B or 11B isotopes) and the iterative consistency method. The final force field reproduces quite satisfactorily the experimental frequencies. Some of the principal stretching force constants were found to vary systematically with the electronegativity of the halogen.
ISSN:0166-1280
1872-7999
DOI:10.1016/0166-1280(94)80026-X