| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394368 | Computational and Theoretical Chemistry | 2013 | 9 Pages |
Abstract
⺠DFT calculations and MD simulations were performed. ⺠N,Nâ²-bis(4-pyridyl) urea is significantly polarized in aqueous solution. ⺠Specific Oâ¯HO, Nâ¯HO, and NHâ¯O hydrogen bonding interactions coexist in aqueous solution. ⺠DFT and MD simulation have their own advantages and limitations. ⺠The theoretical results explain why N,Nâ²-bis(4-pyridyl) urea can act as a hydrogelator.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Suci Meng, Wei Li, Xiulian Yin, Jimin Xie,