Automated Search For The Low-Lying Energy Isomers of Rhamnolipids and Related Organometallic Complexes

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/00159816:_____/22:00077724

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Automated Search For The Low-Lying Energy Isomers of Rhamnolipids and Related Organometallic Complexes

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Automated Search For The Low-Lying Energy Isomers of Rhamnolipids and Related Organometallic Complexes

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10620 - Other biological topics

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

ChemPhysChem

ISSN

1439-4235

e-ISSN

1439-7641

Svazek periodika

23

Číslo periodika v rámci svazku

16

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

8

Strana od-do

e202200111

Kód UT WoS článku

000813781500001

EID výsledku v databázi Scopus

2-s2.0-85132343648