cis Versus trans-Azobenzene: Precise Determination of NMR Parameters and Analysis of Long-Lived States of 15N Spin Pairs

We provide a detailed evaluation of nuclear magnetic resonance (NMR) parameters of the cis - and trans -isomers of azobenzene (AB). For determining the NMR parameters, such as proton–proton and proton–nitrogen J -couplings and chemical shifts, we compared NMR spectra of three different isotopomers o...

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Bibliographic Details
Published in:Applied magnetic resonance 2018-03, Vol.49 (3), p.293-307
Main Authors: Sheberstov, Kirill F., Vieth, Hans-Martin, Zimmermann, Herbert, Ivanov, Konstantin L., Kiryutin, Alexey S., Yurkovskaya, Alexandra V.
Format: Article
Language:English
Subjects:
Atoms and Molecules in Strong Fields
Azo compounds
Chemical reactions
Couplings
Deuteration
Laser Matter Interaction
Lifetime
Magnetic fields
Magnetization
Molecular dynamics
Nitrogen isotopes
NMR
Nuclear magnetic resonance
Optimization
Organic Chemistry
Original Paper
Parameters
Physical Chemistry
Physics
Physics and Astronomy
Protons
Solid State Physics
Spectra
Spectroscopy/Spectrometry
Spectrum analysis
Spin dynamics
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Summary:We provide a detailed evaluation of nuclear magnetic resonance (NMR) parameters of the cis - and trans -isomers of azobenzene (AB). For determining the NMR parameters, such as proton–proton and proton–nitrogen J -couplings and chemical shifts, we compared NMR spectra of three different isotopomers of AB: the doubly 15 N labeled azobenzene, 15 N, 15 N′-AB, and two partially deuterated AB isotopomers with a single 15 N atom. For the total lineshape analysis of NMR spectra, we used the recently developed ANATOLIA software package. The determined NMR parameters allowed us to optimize experiments for investigating singlet long-lived spin states (LLSs) of 15 N spin pairs and to measure LLS lifetimes in cis -AB and trans -AB. Magnetization-to-singlet-to-magnetization conversion has been performed using the SLIC and APSOC techniques, providing a degree of conversion up to 17 and 24% of the initial magnetization, respectively. Our approach is useful for optimizing the performance of experiments with singlet LLSs; such LLSs can be exploited for preserving spin hyperpolarization, for probing slow molecular dynamics, slow chemical processes and also slow transport processes.
ISSN:0937-9347
1613-7507
DOI:10.1007/s00723-017-0968-8