Vidal-Vidal Ángel, Faza Olalla Nieto, Silva López Carlos
Departamento de Quı́mica Orgánica, Universidade de Vigo , Campus Lagoas-Marcosende, 36310 Vigo, Spain.
Departamento de Quı́mica Orgánica, Facultade de Ciencias, Universidade de Vigo , Campus As Lagoas, 32004 Ourense, Spain.
J Phys Chem A. 2017 Nov 30;121(47):9118-9130. doi: 10.1021/acs.jpca.7b09394. Epub 2017 Nov 17.
In a first step toward the rational design of macrocyclic structures optimized for CO capture, we systematically explored the potential of 30 five-membered aromatic heterocycles to establish coordinating complexes with this pollutant. The interactions between the two moieties were studied in several orientations, and the obtained complexes were analyzed in terms of electron density and vibrational fingerprint. The former is an aid to provide an in-depth knowledge of the interaction, whereas the latter should help to select structural motifs that have not only good complexation properties but also diagnostic spectroscopic signals.
在朝着合理设计针对二氧化碳捕获进行优化的大环结构迈出的第一步中，我们系统地探索了30种五元芳香杂环与这种污染物形成配位络合物的潜力。研究了两个部分在几种取向下的相互作用，并根据电子密度和振动指纹对所得络合物进行了分析。前者有助于深入了解相互作用，而后者应有助于选择不仅具有良好络合性能而且具有诊断性光谱信号的结构基序。
