Journal
MOLECULAR SIMULATION
Volume 41, Issue 10-12, Pages 881-891Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2014.895002
Keywords
calixarene; RISM; free energy; ab initio molecular orbital method; RISM-SCF-SEDD
Funding
- Grants-in-Aid for Scientific Research [25102002] Funding Source: KAKEN
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25,26,27,28-Tetramethoxycalix[4] arene selectively captures cations by changing the conformation. In this study, a hybrid approach of ab initio molecular orbital calculation and statistical mechanics for molecular liquid was utilised to understand the capture mechanism in electrolyte solution phase at molecular level. The association free energy and solvation structure were evaluated on the basis of statistical mechanics for molecular liquids. The selectivity is correctly reproduced by the computation, namely cone conformer captures Na+ while K+ is recognised by the partial-cone conformer.
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