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trans-4-

Coe1, Harris, Gelbrich

  • 1Department of Chemistry, University of Manchester, Manchester M13 9PL, England. b.coe@man.ac.uk.

Acta Crystallographica. Section C, Crystal Structure Communications
|December 19, 2000
PubMed
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This study details the crystal structure of a dipolar chromophoric compound. Its non-centrosymmetric crystal structure suggests potential for quadratic non-linear optical effects.

Area of Science:

  • Solid-state chemistry
  • Crystallography
  • Materials science

Background:

  • Dipolar chromophoric compounds are investigated for their optical properties.
  • Non-centrosymmetric crystal structures are prerequisites for quadratic nonlinear optical (NLO) effects.
  • Understanding molecular and crystal packing is crucial for designing NLO materials.

Purpose of the Study:

  • To determine and describe the crystal structure of the title compound, C(20)H(20)N(3)(+).PF(6)(-).
  • To assess the potential of this compound for quadratic nonlinear optical applications based on its crystal structure.

Main Methods:

  • Single-crystal X-ray diffraction analysis was employed to elucidate the crystal structure.
  • Analysis of bond lengths, bond angles, and dihedral angles.

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  • Determination of the space group and crystal packing.

    • Main Results:

    • The crystal structure of C(20)H(20)N(3)(+).PF(6)(-) was successfully determined.
    • The phenylene and pyridyl rings exhibit near-coplanarity (dihedral angle 7.5°), while the phenyl substituent is rotated (dihedral angle 56.6°).
    • The compound crystallizes in the non-centrosymmetric space group Cc.

    Conclusions:

    • The determined crystal structure, particularly its non-centrosymmetric nature (space group Cc), makes this compound a promising candidate for quadratic nonlinear optical (NLO) applications.
    • The specific arrangement of the aromatic rings influences the overall molecular geometry and packing, which are key factors for NLO properties.