期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 17, 期 2, 页码 468-480出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201002325
关键词
kinetics; molecular dynamics; NMR spectroscopy; self-replication; supramolecular chemistry
资金
- FP6-IST/FET IP Pace
- COST Action [CM0703]
- FP7-IST/FET
- Thomas Young Centre, London
We have investigated a diastereoselective self-replicating system based on a cycloaddition of a fulvene derivative and a maleimide using a two-pronged approach of combining NMR spectroscopy with computational modelling. Two diastereomers are formed with identical rates in the absence of replication. When replication is enabled, one diastereomer takes over the :resources as a selfish autocatalyst, while exploiting the competitor as a weak altruist, resulting in a diastereoselectivity of 16:1. We applied 1D and 2D NMR spectroscopic techniques supported by ab initio chemical shifts as well as ab initio molecular dynamics simulations to study the structure and dynamics of the underlying network. This powerful combination allowed us to decipher the energetic and structural rationale behind the observed behaviour, while static computational methods currently used in the field did not.
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