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The structural and theoretical study of 1H-3,5-di-phenyl-1,2,4-diazaphosphole in the solid state |
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| Authors: | Li Wan José Elguero Wenjun Zheng |
| Institution: | a Department of Chemistry, Fudan University, Handan Road 220, Shanghai 200433, China b Instituto de Química Médica, CSIC, Juan de la Cierva 3, E-28006 Madrid, Spain c Shanghai Institute of Organic Chemistry, Chinese Academy of Science, Fenglin Road 354, Shanghai 200032, China |
| Abstract: | The N-, P-containing five-membered heterocyclic compound 1H-3,5-di-phenyl-1,2,4-diazaphosphole (1) was prepared in good yield and has been structurally characterized. 1H-3,5-Di-phenyl-1,2,4-diazaphosphole (1), crystallizing in two unexpected cyclic dimers with N-H?N hydrogen bonds, presents in the solid state a dynamic proton disorder implying a dynamic equilibrium within both dimers. The conformations of the phenyl rings, the disorder of the NH protons, and the intermolecular hydrogen bond of several 1,2,4-diazaphospholes (1-5) in the solid state have been rationalized by DFT B3LYP/6-311++G(d,p)] calculations. |
| Keywords: | Azaphospholes Ab initio calculations 1H-1 2 4-Diazaphospholes Hydrogen bonding X-ray |
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