期刊论文

中文

南华大学学报(自然科学版)

1673-0062

2016

30

2

107-110

10.3969/j.issn.1673-0062.2016.02.022

11275090:国家自然科学基金 12A116:湖南省教育厅科学研究项目 12JJ9006:湖南省自然科学基金 2015JJ1012:湖南省自然科学基金

本校为第一机构

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 kJ/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 kJ/mol、EHB ＝－11.114 kJ/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.

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 ligh...