Dipoles affect conformational equilibrium☆
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F25%3A43932846" target="_blank" >RIV/60461373:22340/25:43932846 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S1010603025001029" target="_blank" >https://www.sciencedirect.com/science/article/pii/S1010603025001029</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jphotochem.2025.116362" target="_blank" >10.1016/j.jphotochem.2025.116362</a>
Alternative languages
Result language
angličtina
Original language name
Dipoles affect conformational equilibrium☆
Original language description
Electric dipoles are ubiquitous. They affect charge transfer, self-assembly, materials performance, and enzymatic activity. Herein, we demonstrate dipole effects on molecular geometry. An aromatic amide, 5-N-amide derivative of anthranilamide (Aaa), assumes two stable conformations with drastically different dipole moments. In nonpolar solvents, Aaa exists predominantly as the conformer with the smaller dipole as nuclear Overhauser effect (NOE) and density-functional theory (DFT) analysis reveal. Increasing medium polarity drives the emergence of the other structure with the larger dipole. Splitting of the NMR signals at low temperature is consistent with capturing the two Aaa conformers upon its aggregation. Analysis employing density-functional theory quantifies the dynamics of the equilibrium between the two conformations and how solvent polarity affects it. This synergy between molecular electric dipoles and medium polarity reveals a paradigm for conformational switching.
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
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GM23-05476M" target="_blank" >GM23-05476M: Making ab initio modelling possible for disordered molecular semi-conductive materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
ISSN
1010-6030
e-ISSN
1873-2666
Volume of the periodical
465
Issue of the periodical within the volume
August
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
12
Pages from-to
116362
UT code for WoS article
001439082100001
EID of the result in the Scopus database
2-s2.0-85218876518