AI Article Synopsis
- Researchers investigated 30 different five-membered aromatic heterocycles to find effective structures for capturing carbon monoxide (CO).
- They studied how these compounds interact with CO in various orientations, focusing on their electron density and vibrational properties.
- These analyses aim to identify promising structural designs that can efficiently capture CO while also producing identifiable spectroscopic signals for monitoring.
Article Abstract
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.
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| http://dx.doi.org/10.1021/acs.jpca.7b09394 | DOI Listing |
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