PMID- 31805215
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20200610
LR  - 20200610
IS  - 1521-3773 (Electronic)
IS  - 1433-7851 (Linking)
VI  - 59
IP  - 8
DP  - 2020 Feb 17
TI  - Atomistic Simulations of COSAN: Amphiphiles without a Head-and-Tail Design 
      Display "Head and Tail" Surfactant Behavior.
PG  - 3088-3092
LID - 10.1002/anie.201913257 [doi]
AB  - 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.
CI  - (c) 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
FAU - Malaspina, David C
AU  - Malaspina DC
AUID- ORCID: 0000-0002-5420-9534
AD  - Institut de Ciencia de Materials de Barcelona, ICMAB-CSIC, Campus de la UAB, 
      08193, Bellaterra, Spain.
FAU - Vinas, Clara
AU  - Vinas C
AUID- ORCID: 0000-0001-5000-0277
AD  - Institut de Ciencia de Materials de Barcelona, ICMAB-CSIC, Campus de la UAB, 
      08193, Bellaterra, Spain.
FAU - Teixidor, Francesc
AU  - Teixidor F
AUID- ORCID: 0000-0002-3010-2417
AD  - Institut de Ciencia de Materials de Barcelona, ICMAB-CSIC, Campus de la UAB, 
      08193, Bellaterra, Spain.
FAU - Faraudo, Jordi
AU  - Faraudo J
AUID- ORCID: 0000-0002-6315-4993
AD  - Institut de Ciencia de Materials de Barcelona, ICMAB-CSIC, Campus de la UAB, 
      08193, Bellaterra, Spain.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20200103
PL  - Germany
TA  - Angew Chem Int Ed Engl
JT  - Angewandte Chemie (International ed. in English)
JID - 0370543
SB  - IM
OTO - NOTNLM
OT  - COSAN
OT  - molecular dynamics simulations
OT  - nano-ions
OT  - self-assembly
EDAT- 2019/12/06 06:00
MHDA- 2019/12/06 06:01
CRDT- 2019/12/06 06:00
PHST- 2019/10/16 00:00 [received]
PHST- 2019/12/04 00:00 [revised]
PHST- 2019/12/06 06:00 [pubmed]
PHST- 2019/12/06 06:01 [medline]
PHST- 2019/12/06 06:00 [entrez]
AID - 10.1002/anie.201913257 [doi]
PST - ppublish
SO  - Angew Chem Int Ed Engl. 2020 Feb 17;59(8):3088-3092. doi: 10.1002/anie.201913257. 
      Epub 2020 Jan 3.