Nonclassical Hydrophobic Effect in Micellization: Molecular Arrangement of Non-Amphiphilic Structures

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F18%3A10386217" target="_blank" >RIV/00216208:11310/18:10386217 - isvavai.cz</a>

Alternative codes found

RIV/61388963:_____/18:00498554

Result on the web

<a href="https://onlinelibrary.wiley.com/doi/full/10.1002/adts.201700002" target="_blank" >https://onlinelibrary.wiley.com/doi/full/10.1002/adts.201700002</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/adts.201700002" target="_blank" >10.1002/adts.201700002</a>

Result language

angličtina

Original language name

Nonclassical Hydrophobic Effect in Micellization: Molecular Arrangement of Non-Amphiphilic Structures

Original language description

Micellization brought about by nonclassical hydrophobic effect invokes enthalpy as the driving force. Thus, the underlying molecular phenomena differ from the entropically dominated hydrophobic effect. In quest for a molecular-scale understanding, we report on the molecular arrangement of nonamphiphilic structures of an anionic boron cluster compound, COSAN. We synergistically combine experimental (NM R and calorimetry) and theoretical (molecular dynamics and quantum chemical calculations) approaches. The experimental data support the mechanism of closed association of COSAN, where the self-assembly is driven by the enthalpy contribution to the free energy. Molecular dynamics simulations in explicit solvent show that water molecules form a patchy network around COSAN molecules, giving rise to the strong hydrophobic self-association. In the second solvation shell, water forms a slightly hydrophilic &quot;spot&quot; close to the C-H segments of the cluster. The simulations further show a counterintuitive short-range [COSAN](-)center dot center dot center dot[COSAN] - attraction and Na+center dot center dot center dot[COSAN] repulsion. Quantum chemical calculations reveal a major role of solvation in stabilizing the contact pairs. Further, the calculations show the parallel/X-shape geometrical arrangements of COSAN dimers as the most preferred. Lastly, dihydrogen bonding are found to influence the structure of micelles. In summary, we provide a molecular view of nonclassical micellization that can be extended to other amphiphiles like boranes.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10403 - Physical chemistry

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2018

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Advanced Theory and Simulations (online)

ISSN

2513-0390

e-ISSN

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Volume of the periodical

1

Issue of the periodical within the volume

1

Country of publishing house

GB - UNITED KINGDOM

Number of pages

10

Pages from-to

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UT code for WoS article

000449746300002

EID of the result in the Scopus database

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