Automated Search For The Low-Lying Energy Isomers of Rhamnolipids and Related Organometallic Complexes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081707%3A_____%2F22%3A00560492" target="_blank" >RIV/68081707:_____/22:00560492 - isvavai.cz</a>
Alternative codes found
RIV/00159816:_____/22:00077724
Result on the web
<a href="https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.202200111" target="_blank" >https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.202200111</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/cphc.202200111" target="_blank" >10.1002/cphc.202200111</a>
Alternative languages
Result language
angličtina
Original language name
Automated Search For The Low-Lying Energy Isomers of Rhamnolipids and Related Organometallic Complexes
Original language description
Rhamnolipids (RMLs) are a widely studied biosurfactant due to their high biodegradability and environmentally friendly production. However, the knowledge of the structure-property relationship of RMLs is imperative for the design of highly efficient applications. Aiming to a better understanding of it at a molecular level, we performed an automated search for low energy structures of the most abundant RMLs, namely, Rha-C-10, Rha-C-10-C-10, Rha-Rha-C-10 and Rha-Rha-C-10-C-10 and their respective C-2-congeners. Besides that, selected neutral metal complexes were also considered. We found that several low-energy congeners have internal hydrogen bonds. Moreover, geometries in closed conformation were always more stable than open ones. Finally, the energy diferences between open and closed conformations of K+, Ni2+, Cu2+ and Zn2+ complexes were found to be 23.5 kcal mol(-1), 62.8 kcal mol(-1), 24.3 kcal mol(-1) and 41.6 kcal mol(-1), respectively, indicating a huge structural reorganization after the complex formation.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10620 - Other biological topics
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ChemPhysChem
ISSN
1439-4235
e-ISSN
1439-7641
Volume of the periodical
23
Issue of the periodical within the volume
16
Country of publishing house
DE - GERMANY
Number of pages
8
Pages from-to
e202200111
UT code for WoS article
000813781500001
EID of the result in the Scopus database
2-s2.0-85132343648