DOI: 10.1139/v93-026. Solid state intermolecular interactions in cyanofunctionalized diselenadiazolyl dimers

Solid state intermolecular interactions in cyanofunctionalized diselenadiazolyl dimers

10.1139/v93-026

Crossref journal-article

Canadian Science Publishing

Canadian Journal of Chemistry (155)

Abstract

The preparation and crystal and molecular structure of the monofunctional 1,2,3,5-diselenadiazolyl radical [RCN2Se2] (R = 3,5-dicyanophenyl) are described. Crystals of [(CN)2C6H3CN2Se2] are triclinic, space group [Formula: see text] a = 7.197(2), b = 10.753(3), c = 13.345(5) Å, α = 88.00(3)°, β = 82.05(2)°, γ = 81.00(2)°, MW = 311.1, Z = 4. The structure consists of stacked arrays of radical dimers laced together by networks of short CN---Se contacts, but the steric bulk of the organic ligand leads to a pairwise aggregation of [CN2Se2] columns. These structural features are compared with those observed in related dimers, and the results interpreted in the light of extended Hückel band calculations on a series of model structures. The results provide a qualitative correlation between the size and dimensionality of the intermolecular Se---Se network and the degree of crystal orbital dispersion.

Bibliography

Davis, W. M., Hicks, R. G., Oakley, R. T., Zhao, B., & Taylor, N. J. (1993). Solid state intermolecular interactions in cyanofunctionalized diselenadiazolyl dimers. Canadian Journal of Chemistry, 71(2), 180â185.

Authors 5

William M. Davis (first)
Robin G. Hicks (additional)
Richard T. Oakley (additional)
Baiyi Zhao (additional)
Nicholas J. Taylor (additional)

References 0 Referenced 18

None

Dates

Type	When
Created	19 years, 3 months ago (May 8, 2006, 7:55 p.m.)
Deposited	2 months ago (July 2, 2025, 1:10 p.m.)
Indexed	2 months ago (July 3, 2025, 12:13 a.m.)
Issued	32 years, 7 months ago (Feb. 1, 1993)
Published	32 years, 7 months ago (Feb. 1, 1993)
Published Print	32 years, 7 months ago (Feb. 1, 1993)

Funders 0

None

BibTeX

@article{Davis_1993, title={Solid state intermolecular interactions in cyanofunctionalized diselenadiazolyl dimers}, volume={71}, ISSN={1480-3291}, url={http://dx.doi.org/10.1139/v93-026}, DOI={10.1139/v93-026}, number={2}, journal={Canadian Journal of Chemistry}, publisher={Canadian Science Publishing}, author={Davis, William M. and Hicks, Robin G. and Oakley, Richard T. and Zhao, Baiyi and Taylor, Nicholas J.}, year={1993}, month=feb, pages={180–185} }

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  "abstract": "<jats:p> The preparation and crystal and molecular structure of the monofunctional 1,2,3,5-diselenadiazolyl radical [RCN<jats:sub>2</jats:sub>Se<jats:sub>2</jats:sub>] (R\u2002=\u20023,5-dicyanophenyl) are described. Crystals of [(CN)<jats:sub>2</jats:sub>C<jats:sub>6</jats:sub>H<jats:sub>3</jats:sub>CN<jats:sub>2</jats:sub>Se<jats:sub>2</jats:sub>] are triclinic, space group [Formula: see text] a\u2002=\u20027.197(2), b\u2002=\u200210.753(3), c\u2002=\u200213.345(5)\u2002\u00c5, \u03b1\u2002=\u200288.00(3)\u00b0, \u03b2\u2002=\u200282.05(2)\u00b0, \u03b3\u2002=\u200281.00(2)\u00b0, MW\u2002=\u2002311.1, Z\u2002=\u20024. The structure consists of stacked arrays of radical dimers laced together by networks of short CN---Se contacts, but the steric bulk of the organic ligand leads to a pairwise aggregation of [CN<jats:sub>2</jats:sub>Se<jats:sub>2</jats:sub>] columns. These structural features are compared with those observed in related dimers, and the results interpreted in the light of extended H\u00fcckel band calculations on a series of model structures. The results provide a qualitative correlation between the size and dimensionality of the intermolecular Se---Se network and the degree of crystal orbital dispersion. </jats:p>",
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