NMR lineshape analysis using analytical solutions of multi-state chemical exchange with applications to kinetics of host-guest systems
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F22%3A00563153" target="_blank" >RIV/61389013:_____/22:00563153 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11320/22:10454870
Result on the web
<a href="https://www.nature.com/articles/s41598-022-20136-4" target="_blank" >https://www.nature.com/articles/s41598-022-20136-4</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1038/s41598-022-20136-4" target="_blank" >10.1038/s41598-022-20136-4</a>
Alternative languages
Result language
angličtina
Original language name
NMR lineshape analysis using analytical solutions of multi-state chemical exchange with applications to kinetics of host-guest systems
Original language description
Nuclear magnetic resonance (NMR) lineshape analysis is a powerful tool for the study of chemical kinetics. Here we provide techniques for analysis of the relationship between experimentally observed spin kinetics (transitions between different environments A,B,…) and corresponding chemical kinetics (transitions between distinct chemical species, e.g., free host and complexed host molecule). The advantages of using analytical solutions for two-, three- or generally N-state exchange lineshapes (without J-coupling) over the widely used numerical calculation for NMR spectral fitting are presented. Several aspects of exchange kinetics including the generalization of coalescence conditions in two-state exchange, the possibility of multiple processes between two states, and differences between equilibrium and steady-state modes are discussed. ‘Reduced equivalent schemes’ are introduced for spin kinetics containing fast-exchanging states, effectively reducing the number of exchanging states. The theoretical results have been used to analyze a host–guest system containing an oxoporphyrinogen complexed with camphorsulfonic acid and several other literature examples, including isomerization, protein kinetics, or enzymatic reactions. The theoretical treatment and experimental examples present an expansion of the systematic approach to rigorous analyses of systems with rich chemical kinetics through NMR lineshape analysis.
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
10404 - Polymer science
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
Scientific Reports
ISSN
2045-2322
e-ISSN
2045-2322
Volume of the periodical
12
Issue of the periodical within the volume
1
Country of publishing house
DE - GERMANY
Number of pages
15
Pages from-to
17369
UT code for WoS article
000869405100010
EID of the result in the Scopus database
2-s2.0-85139860415