All

What are you looking for?

All
Projects
Results
Organizations

Quick search

  • Projects supported by TA ČR
  • Excellent projects
  • Projects with the highest public support
  • Current projects

Smart search

  • That is how I find a specific +word
  • That is how I leave the -word out of the results
  • “That is how I can find the whole phrase”

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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • 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