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Issue 8, 1999
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Crystal structures of amino substituted dicyanoquinodimethanes with potential nonlinear optical applications

Abstract

The crystal structures of chiral aminomethylpyrrolidine-substituted 7,7,8,8-tetracyanoquinodimethane (TCNQ) and dipyrrolidine-substituted 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (TCNQF4) have been determined by single crystal X-ray crystallography. The TCNQ derivative crystallised in a noncentrosymmetric space group (P212121) and showed powder second harmonic generation (SHG) comparable to that of urea. An interesting case of H-bonding observed in its crystal structure is discussed. The TCNQF4 derivative is the first in the class of amino-substituted tetrafluoro-TCNQ derivatives. It has been observed to crystallise in a centrosymmetric space group (P21/c). Semi-empirical quantum chemical calculations using crystal structure geometries indicate moderate and negative (30–50×10-30 esu) hyperpolarisabilities. Crystal structural features and computational results are compared with known analogous systems.

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Supplementary files


Article type: Paper
DOI: 10.1039/A903793D
New J. Chem., 1999,23, 841-844

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    Crystal structures of amino substituted dicyanoquinodimethanes with potential nonlinear optical applications

    M. Ravi, M. Szablewski, N. Hackman, G. H. Cross, D. Bloor, A. E. Goeta and J. A. K. Howard, New J. Chem., 1999, 23, 841
    DOI: 10.1039/A903793D

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