1H-1,2,4-diazaphospholes: Synthesis, structural characterization, and DFT calculation

作者：Wang Jun Wen; Ding Ling Yan; Wang Bing Qiang; He Yao Yun; Guo Yue; Jia Xue Feng; Zheng Wenjun^*

来源：Journal of Molecular Structure, 2014, 1058: 62-70.

DOI：10.1016/j.molstruc.2013.10.063

• DFT calculation
• 1H-1,2,4-diazaphosphole
• Hydrogen bonding
• Synthesis
• X-ray diffraction analysis

A few 1H-1,2,4-diazaphospholes H[3,5-R(2)dp] (R = methyl (5a), p-tolyl (5b), 1-naphthyl (5c), 2-furanyl (5d), 2-thienyl (5e), and isopropyl (5f)) were prepared and structurally characterized by a substantial experimental modification of the synthetic protocol. The molecules of all compounds are linked into oligomers via the bridges of NH ... N hydrogen bonds in solid state. The tetrameric feature of 5a, and 5d-f represents a new motif of hydrogen-bonded 1H-1,2,4-diazaphospholes in solid state. The OFT calculation at the B3LYP/6-311++G** level suggested the possible proton disorder with intermolecular solid state proton transfer (ISSPT) between 1H-1,2,4-diazaphosphole rings.

• 出版日期2014-1-24
• 单位山西师范大学