Synthesis, structural characterization and ab initio calculation of dipyridyltetraazathiapentalene: a highly conjugative polycyclic molecule with hypervalent N–S–N bond |
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Authors: | Rong-Bin Huang Xin Lu Nan-Feng Zheng You-Si Zou Shun-Liu Deng Hui-Ping Zhong Su-Yuan Xie La-Sheng Long Lan-Sun Zheng |
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Institution: | State Key Laboratory for Physical Chemistry of Solid Surfaces, Department of Chemistry, Xiamen University, Xiamen 361005, People's Republic of China |
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Abstract: | A highly conjugative polyheterocyclic compound, tetraazathiapentalene fused with pyridine rings, was synthesized by reacting 2-aminopyridine with carbon disulfide. The single crystal X-ray determination reveals that the molecule crystallizes in monoclinic space group C2/c, with the following unit cell dimensions: a=11.062(2), b=9.030(1), c=20.898(5) Å, β=102.98(1)°, V=2034.00(3) Å3, Z=8, and that a hypervalent N–S–N bond exists in the molecule. Ab initio calculations predict its IR and 1H NMR spectra that are coincident with the experimental ones and reveal the bonding nature of the hypervalent N–S–N bond and the electronic structure of the molecule. |
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Keywords: | Dipyridyltetraazathiapentalene Synthesis Crystallography Ab initio calculation Hypervalent bond |
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