首页> 外文OA文献 >The utility of 1, 5, 7-triazabicyclo4.4.0dec-5-ene (TBD) as a hydrogen bond acceptor in the design of novel superbasic guanidines – A computational study
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The utility of 1, 5, 7-triazabicyclo4.4.0dec-5-ene (TBD) as a hydrogen bond acceptor in the design of novel superbasic guanidines – A computational study

机译:1,5,7-三氮杂双环4.4.0 dec-5-ene(TBD)作为氢键受体在新型超碱性胍设计中的用途–计算研究

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摘要

New guanidine-derived superbases with TBD-functionalized alkyl side chains have been developed using a computational DFT approach. Exploiting the high hydrogen bond basicity of TBD allowed access to systems with strong charge-assisted intramolecular hydrogen bonds in the protonated state. The enhanced stability of such guanidines is mirrored in their gas-phase basicities, which cover the range from 1044−1168 kJ mol−1, depending on the number of alkyl side chains, the type of alkyl spacer and the hydrogen-bonding pattern.
机译:使用计算DFT方法已经开发了具有TBD-官能化烷基侧链的新的胍基超碱基。利用TBD的高氢键碱性,可以进入质子化状态下具有强电荷辅助分子内氢键的系统。这种胍的增强的稳定性反映在它们的气相碱性上,其碱性范围为1044-1168 kJ mol-1,具体取决于烷基侧链的数量,烷基间隔基的类型和氢键模式。

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