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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Systematic Study of the Effect of Lower-Rim Methylation on Small Guest Binding within the Host Cavity of Calix[4]arene
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Systematic Study of the Effect of Lower-Rim Methylation on Small Guest Binding within the Host Cavity of Calix[4]arene

机译：下rim甲基化对胶囊主体腔内小超甲基化效果的系统研究[4]芳烃

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摘要

The efficacy of calixarenes-for the storage and/or detection of small guest molecules at the upper-rim is well-known. As part of our continuing efforts to investigate the ability to fine-tune the structure and hence host-guest binding characteristics of calixarenes, we present a systematic investigation of the effect of methylation of the lower-rim tetraphenolic pocket of calix[4]arene (C[4]) on binding at the upper-rim for a test-suite of guest molecules consisting of H-2, O-2, N-2, H2O, CO2, NH3, H2S, N2O, HCN, and SO2. Results of the effects on the host-guest binding for all permutations of single, double, triple and quadruple methylations are presented. It was found that while a tetraphenolic C[4] host does not discriminate between many of the guest molecules in terms of binding energies, progressively methylated lower-rim C[4] hosts introduce differences in guest binding energies within the upper cavity to the extent where it may be possible to competitively bind one guest over another over a wide range of guests. In this regard, this family of methylated C[4] hosts show promise as gas separation devices.
机译：CALIXARENES - 用于上边缘处的小型客体分子的储存和/或检测的疗效是众所周知的。作为努力调查微调结构的持续努力的一部分，并提出钙屈剂的宿主客人约束性特征，我们对Calix [4]芳烃的下边缘Taphhenolic口袋的甲基化作用的系统研究了[4] C [4]）关于在上边缘的结合，用于由H-2，O-2，N-2，H 2 O，CO 2，NH 3，H 2 S，N 2 O-2，NH 3，H 2 S，N 2 O-，HCN和SO 2组成的客体分子的上边缘的结合。提出了对单一，双，三倍和四倍甲基化的所有排列的宿主访客绑定的影响。发现，虽然四苯酚C [4]宿主在结合能量方面不区分许多客体分子之间，但逐渐甲基化的下边缘C [4]宿主在上腔内引入差异在各种客人上，可以竞争地将一位客人竞争。在这方面，这家甲基化的C [4]宿主显示承诺作为气体分离装置。

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