A density functional study towards the preferential binding of anions to urea and thiourea

作者：Amilan Jose D; Singh Ajeet; Das Amitava^*; Ganguly Bishwajit

来源：Tetrahedron Letters, 2007, 48(21): 3695-3698.

DOI：10.1016/j.tetlet.2007.03.120

• anion sensor
• DFT calculation
• urea/thiourea
• selectivity

A DFT study predicted the trend towards binding of anions with simple urea/thiourea receptor units, which has been found to be in good agreement with experimentally observed results. Our results provide a trend for the interaction of anions of different shapes with urea/thiourea receptor molecules, which do not always follow the basicity scale of anions.

• 出版日期2007-5-21
• 单位海洋化工研究院有限公司