INOR 293 |
| Derivatives of the 1,2,5-chalcogenadiazole ring associate by formation of the (E-N) 2 supramolecular synthon [E = S, Se, Te]. DFT calculations showed that this structural unit is significantly covalent, as strong as some hydrogen bonds, and directional. Structural characterization of selected examples has demonstrated the ability of the computational method to predict the degree of association of the molecules in the solid state. Current investigations are focused on the identification of spectroscopic signatures characteristic of chalcogen-centered secondary bonding interactions and on the design of new supramolecular structures. Vibrational and electronic spectroscopies, supplemented by DFT calculations, are the most promising techniques. In addition, it has been possible to observe supramolecular adducts of chalcogenadiazoles using mass spectrometric techniques. Because rigorous calculations for large structures are not efficient, a force field has been parameterized to guide the design of supramolecular architectures.
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Main Group
7:00 PM-10:00 PM, Sunday, 10 September 2006 Moscone Center -- Hall D, Poster
Division of Inorganic Chemistry |
