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

Juan Roberto Anacona; Marcos Loroño

doi:10.1016/0166-1280(94)80026-X

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

Juan Roberto Anacona, Marcos Loroño

Biomateriales y productos naturales: química y aplicaciones

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2 Scopus citations

Abstract

A reliable set of harmonic force constants was calculated for BF₃, BCl₃, BBr₃, BI₃, BF₂Cl, BF₂Br, BCl₂F, BCl₂Br, BBr₂F, and BBr₂Cl 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.

Original language	English
Pages (from-to)	279-284
Number of pages	6
Journal	Journal of Molecular Structure: THEOCHEM
Volume	304
Issue number	3
DOIs	https://doi.org/10.1016/0166-1280(94)80026-X
State	Published - 20 Feb 1994

Bibliographical note

Funding Information:
We wish to thank the Research Committee of the Universidad de Oriente for financial assistance covering part of this work.

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10.1016/0166-1280(94)80026-X

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title = "Harmonic force constants of boron trihalides and some mixed halides of boron",

abstract = "A reliable set of harmonic force constants was calculated for BF3, BCl3, BBr3, BI3, BF2Cl, BF2Br, BCl2F, BCl2Br, BBr2F, and BBr2Cl 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.",

author = "Anacona, {Juan Roberto} and Marcos Loro{\~n}o",

note = "Funding Information: We wish to thank the Research Committee of the Universidad de Oriente for financial assistance covering part of this work.",

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T1 - Harmonic force constants of boron trihalides and some mixed halides of boron

AU - Anacona, Juan Roberto

AU - Loroño, Marcos

N1 - Funding Information: We wish to thank the Research Committee of the Universidad de Oriente for financial assistance covering part of this work.

PY - 1994/2/20

Y1 - 1994/2/20

N2 - A reliable set of harmonic force constants was calculated for BF3, BCl3, BBr3, BI3, BF2Cl, BF2Br, BCl2F, BCl2Br, BBr2F, and BBr2Cl 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.

AB - A reliable set of harmonic force constants was calculated for BF3, BCl3, BBr3, BI3, BF2Cl, BF2Br, BCl2F, BCl2Br, BBr2F, and BBr2Cl 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.

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U2 - 10.1016/0166-1280(94)80026-X

DO - 10.1016/0166-1280(94)80026-X

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SN - 2210-271X

VL - 304

SP - 279

EP - 284

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

IS - 3

ER -

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

Abstract

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