Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5417091 | Journal of Molecular Structure: THEOCHEM | 2010 | 9 Pages |
Abstract
The interactions of N7,N9-dimethylguaninium with different anions (fluoride, bromide or tetrafluoroborate) and the related electronic properties are reported. The calculations show that the cation interactions with one to three different anion(s) give 31 stable structures. Among these structures, the cation interactions with two anions, especially with N1H (or/and N2Ha) and C8H of guanine, are the most favorable, while with one anion are the least favorable. Moreover, with the increase of the anionic radius, the interaction energies are decreased. NBO analyses reveal that the interactions between the F anion(s) with the cation mainly occur through the formation of FH/C covalent bond besides FlpâÏC/NHâ or/and FlpâÏC8N7â interaction(s). However, with the increase of the anionic radius, the designed pairs are more favorable for the ionic bond, which may suggest that N7,N9-dimethylguaninium fluoride is not suitable to be selected as an ionic liquid.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Dianxiang Xing, Xuejie Tan, Changhua Zhang, Yuxiang Bu,