2-Aminopyrimidine Derivatives Exhibiting Anion-pi Interactions: A Combined Crystallographic and Theoretical Study

Garcia-Raso A; Alberti FM; Fiol JJ; Tasada A; Barcelo-Oliver M; Molins E; Estarellas C; Frontera A; Quinonero D; Deya PM

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2-Aminopyrimidine Derivatives Exhibiting Anion-pi Interactions: A Combined Crystallographic and Theoretical Study

机译：展示阴离子-pi相互作用的2-氨基嘧啶衍生物：组合的晶体学和理论研究

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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-pi interactions. In addition, we report a high level ab initio study of anion-pi 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-pi interactions. This pattern, that is, coexistence of hydrogen bonding and anion-pi bonding, is observed experimentally in the solid state.

机译：在本手稿中，我们报告了基于2-氨基嘧啶结构单元的五个新化合物的合成和固态表征。其中一些表现出有趣的阴离子-π相互作用。此外，我们报告了涉及2-甲基氨基嘧啶及其二聚体的阴离子-pi相互作用的高水平从头算研究。我们证明了这些化合物能够与阴离子良好地相互作用。由于非共价氢键和阴离子-π相互作用之间的协同作用，2-甲基氨基嘧啶的二聚体比阴离子与阴离子的相互作用更强。在固态下通过实验观察到这种模式，即氢键和阴离子-π键共存。

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《Crystal growth & design》 |2009年第5期|共14页
作者
Garcia-Raso A; Alberti FM; Fiol JJ; Tasada A; Barcelo-Oliver M; Molins E; Estarellas C; Frontera A; Quinonero D; Deya PM;
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正文语种 eng
中图分类晶体学;
关键词
BASIS-SET CALCULATIONS; CORRELATED AB-INITIO; CATION-PI; MOLECULAR RECOGNITION; INTERACTION ENERGIES; STACKED STRUCTURES; AG(I) COMPLEXES; AROMATIC RINGS; HYDROGEN-BONDS; BINDING UNIT;

机译：基础设定计算;相关的AB起始;阳离子-PI;分子识别;相互作用能;堆积结构;AG（I）络合物;芳环;氢键;键合单元;

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1. 2-Aminopyrimidine Derivatives Exhibiting Anion-pi Interactions: A Combined Crystallographic and Theoretical Study [J] . Garcia-Raso A, Alberti FM, Fiol JJ, Crystal growth & design . 2009,第5期

机译：展示阴离子-pi相互作用的2-氨基嘧啶衍生物：组合的晶体学和理论研究
2. Anion-T Interactions in Bisadenine Derivatives:A Combined Crystallographic and Theoretical Study [J] . Angel Garcia-Raso, Francisca M.Alberti, Juan J.Fiol Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2007,第25期

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3. Crystallographic and theoretical evidence of anion-pi and hydrogen-bonding interactions in a squaramide-nitrate salt [J] . Rotger C, Soberats B, Quinonero D, European journal of organic chemistry . 2008,第11期

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2-Aminopyrimidine Derivatives Exhibiting Anion-pi Interactions: A Combined Crystallographic and Theoretical Study

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