Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 59, Issue 8, Pages 3088-3092Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201913257
Keywords
COSAN; molecular dynamics simulations; nano-ions; self-assembly
Categories
Funding
- Generalitat de Catalunya [2017SGR1720]
- Spanish Ministry of Economy and Competitiveness [RTI2018-096273-B-I00, CTQ2016-75150-R]
- Severo Ochoa Programme for Centres of Excellence in RD [SEV-2015-0496]
- European Union [6655919]
Ask authors/readers for more resources
Cobaltabisdicarbollide (COSAN) anions have an unexpectedly rich self-assembly behavior, which can lead to vesicles and micelles without having a classical surfactant molecular architecture. This was rationalized by the introduction of new terminology and novel driving forces. A key aspect in the interpretation of COSAN behavior is the assumption that the most stable form of these ions is the transoid rotamer, which lacks a hydrophilic head and a hydrophobic tail. Using implicit solvent DFT calculations and MD simulations we show that in water, 1) the cisoid rotamer is the most stable form of COSAN and 2) this cisoid rotamer has a well-defined hydrophilic polar region (head) and a hydrophobic apolar region (tail). In addition, our simulations show that the properties of this rotamer in water (interfacial affinity, micellization) match those expected for a classical surfactant. Therefore, we conclude that the experimental results for the COSAN ions can now be understood in terms of its amphiphilic molecular architecture.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available