Designing aromatic heterocyclic superacids in terms of Brønsted and Lewis perspectives.,Physical Chemistry Chemical Physics

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Designing aromatic heterocyclic superacids in terms of Brønsted and Lewis perspectives.
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-01-08 , DOI: 10.1039/c9cp06054e
Rakesh Parida ₁ , Sachin Ramesh Nambiar ₂ , G Naaresh Reddy ₁ , Santanab Giri ₃

Affiliation

The unexplored area of organic superacids was investigated in terms of both Brønsted and Lewis concepts of acids and bases. The primary requirement of a superacid-high affinity for electron/fluoride ions was fulfilled using two strategies: (i) using the superhalogen-type heterocyclic framework and (ii) selecting systems that have an electron count one short of attaining (4n + 2) Hückel aromaticity. With these in mind, eleven systems were considered throughout the study, expected to cross the target of 100% H2SO4 acidity and/or the fluoride affinity of SbF5. To enhance the pKa and F- affinity values of the considered systems, electron-withdrawing ligands F and CN were employed. The superhalogen and aromaticity properties were verified by vertical detachment energy (VDE) and nucleus independent chemical shift (NICS) calculations, respectively. Finally, the collective effect of the potential super Lewis acids was looked into using a BL3 skeleton with them acting as ligands.

中文翻译：

根据Brønsted和Lewis观点设计芳香族杂环超酸。

根据布朗斯台德和路易斯对酸和碱的概念，研究了有机超酸的未开发面积。对电子/氟离子具有超强酸高亲和力的主要要求通过以下两种方法得以满足：（i）使用超卤素型杂环骨架，以及（ii）选择电子数少于获得的电子数（4n + 2）的系统Hückel芳香。考虑到这些，在整个研究过程中考虑了11个系统，这些系统有望超过100％H2SO4酸度和/或SbF5的氟化物亲和力的目标。为了提高所考虑系统的pKa和F-亲和力值，采用了吸电子配体F和CN。分别通过垂直脱离能（VDE）和不依赖核的化学位移（NICS）计算来验证超卤素和芳香性。

更新日期：2020-01-15

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