2-Aminopyrimidine Derivatives Exhibiting Anion-π Interactions: A Combined Crystallographic and Theoretical Study
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- 作者：Angel Garca-Raso ; Francisca M. Albert ; Juan J. Fiol ; Andrs Tasada ; Miquel Barcel-Oliver ; Elies Molins ; Carolina Estarellas ; Antonio Frontera ; David Quionero ; Pere M. Dey
- 刊名：Crystal Growth & Design
- 出版年：2009
- 出版时间：May 6, 2009
- 年：2009
- 卷：9
- 期：5
- 页码：2363-2376
- 全文大小：981K
- 年卷期：v.9,no.5(May 6, 2009)
- ISSN：1528-7505
文摘
In this manuscript, we report the synthesis and the solid-state characterization of five new compounds based on the 2-aminopyrimidine building block. Some of them exhibit interesting anion-π interactions. In addition, we report a high level ab initio study of anion-π interactions involving 2-methylaminopyrimidine and its dimer. We demonstrate that these compounds are able to interact favorably with anions. The dimer of 2-methylaminopyrimidine interacts with the anion more strongly than the monomer due to cooperativity effects between the noncovalent hydrogen bonding and anion-π interactions. This pattern, that is, coexistence of hydrogen bonding and anion-π bonding, is observed experimentally in the solid state.