Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5417971 | Journal of Molecular Structure: THEOCHEM | 2008 | 4 Pages |
Abstract
B3LYP/6-31++G(d,p) and MP2/6-31++G(d,p) methods have been used to study the ternary systems constituted with Na+, pyrrole/methylated pyrrole and water/dimethylether, and the corresponding binary systems. The structures, energetics and spectroscopic properties of these systems have been investigated to evaluate the role of methyl group in the cation-Ï interaction, NH···O hydrogen bond and the cooperativity between two interactions. The methylated pyrrole is favorable for the cation-Ï interaction, whereas it is unfavorable for the NH···O hydrogen bond. In the formation of NH···O hydrogen bond, the methyl group in the proton donor is electron-withdrawing and that in the proton acceptor is electron-donating. The former plays a negative contribution and the latter plays a positive contribution to the formation of NH···O hydrogen bond. The methyl group in methylated pyrrole decreases the cooperativity between the two interactions, whereas that in dimethylether increases the cooperativity. Many-body interaction analyzes have also been performed for the ternary systems.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Qingzhong Li, Wenzuo Li, Jianbo Cheng, Baoan Gong, Jiazhong Sun,