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Synthesis of a new quaternary phosphonium salt: NMR study of the conformational structure and dynamics
Author(s) -
Aganova Oksana V.,
Galiullina Leysan F.,
Aganov Albert V.,
Shtyrlin Nikita V.,
Pugachev Mikhail V.,
Strel'nik Alexey D.,
Koshkin Sergey A.,
Shtyrlin Yurii G.,
Klochkov Vladimir V.
Publication year - 2016
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.4378
Subject(s) - chemistry , phosphonium , phosphonium salt , computational chemistry , salt (chemistry) , substituent , molecular dynamics , cationic polymerization , nuclear magnetic resonance spectroscopy , carbon 13 nmr , metadynamics , stereochemistry , organic chemistry
Abstract A novel phosphonium salt based on pyridoxine was synthesized. Conformational analysis of the compound in solution was performed using dynamic NMR experiments and calculations. The obtained results revealed some differences in the conformational transitions and the energy parameters of the conformational exchange of the studied compound in comparison to previously reported data for other phosphorus‐containing pyridoxine derivatives. It was shown that increasing the substituent at the C‐11 carbon leads to greater differences in the populations of stable states and the corresponding equilibrium energies. Copyright © 2015 John Wiley & Sons, Ltd.