中文摘要：

基于密度泛函理论（DFT）计算方法,对铀酰-Salophen与四氢吡咯及水分子之间形成的氢键进行了理论计算及分析.结果表明体系1和体系2中的氢键键长都小于0.228 nm,键角都在160°-178°之间,体系1中Salophen的O1与四氢吡咯上的H1之间的氢键相互作用能EHB=-10.658 k J/mol,在体系2中铀酰的O3与四氢吡咯上的H3及O1与H1之间的氢键相互作用能分别为EHB=-7.989 k J/mol、EHB=-11.114 k J/mol,铀酰-Salophen中的C-O和U=O均可与四氢吡咯形成氢键,且C-O…H-N稳定性大于U=O…H-N.

英文摘要：

Based on density functional theory（ DFT） calculation,the hydrogen bonds formed between uranyl-salophen and tetrahydropyrrole,including water molecules,were investigated theoretically.The results showed that the hydrogen bond lengths were less than 0. 228 nm,bond angles were 160°- 178° in system 1 and system 2,and the hydrogen bond energy（ O1… H1-N3） EHBwas-10. 658 k J / mol in the system 1. In system 2,hydrogen bond energy between the O3 and the H3,H1 and O1were-7.989 k J / mol,-11.114 k J / mol,respectively.These results thus threw light on the properties of both C-O and U = O bonds in uranyl-salophen forming hydrogen bonds and the stability of the hydrogen bonding of C-O … H-N was better than for U = O … H-N.