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An asymmetrically substituted borazine.

Tristram Chivers1, Chantall Fedorchuck, Masood Parvez

  • 1Department of Chemistry, University of Calgary, 2500 University Drive NW, Calgary, Alberta, Canada T2N 1N4. chivers@ucalgary.ca

Acta Crystallographica. Section C, Crystal Structure Communications
|January 11, 2005
PubMed
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This study reveals a unique, non-planar B3N3 ring structure in a substituted borazine. Steric bulk from tert-butyl groups forces an unusual molecular conformation, impacting bond angles and planarity.

Area of Science:

  • * Inorganic Chemistry
  • * Crystallography
  • * Boron Chemistry

Background:

  • * Borazines are a class of inorganic compounds with a six-membered ring of alternating boron and nitrogen atoms.
  • * Planarity is a common characteristic of the borazine ring system.
  • * Asymmetric substitution can influence the geometry and properties of borazine compounds.

Purpose of the Study:

  • * To characterize the solid-state structure of 1,3,5-tri-tert-butyl-2,4-difluoro-6-phenylcyclotriborazane.
  • * To investigate the impact of asymmetric substitution and bulky tert-butyl groups on borazine ring conformation.
  • * To analyze the effects of fluorine substituents on bond lengths and angles within the borazine ring.

Main Methods:

  • * Single-crystal X-ray diffraction was employed to determine the molecular structure.

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  • * Geometric parameters, including bond lengths, bond angles, and dihedral angles, were analyzed.

    • Main Results:

    • * The title compound, 1,3,5-tri-tert-butyl-2,4-difluoro-6-phenylcyclotriborazane, exhibits a significantly distorted, non-planar B3N3 ring.
    • * The molecule adopts a conformation where nitrogen atoms are on opposite sides of the ring plane, attributed to steric hindrance from tert-butyl groups.
    • * Fluorine substituents on boron atoms influence B-N bond lengths and cause a notable deviation in a B-N-B angle (approx. 113.6 degrees).
    • * The phenyl group is twisted out of the ring plane by approximately 62.87 degrees.

    Conclusions:

    • * The study reports a novel, non-planar borazine conformation driven by steric effects.
    • * The findings highlight the influence of substituents on the geometry and electronic properties of cyclotriborazanes.
    • * This work expands the understanding of structural diversity within the borazine family.