Tag Archive for Rabdano

J. Phys. Chem. B, 2015, 119, 13358-13366

A nice surprise for the Centers team was to see the publication in collaboration with the staff on the front cover of “Journal of Physical Chemistry B”.

S.O. Rabdano, A.V. Donets, M.A. Vovk, D.Michel, V.I. Chizhik

“ “Hydration Shells” of CH2 Groups of ω‑Amino Acids as Studied by Deuteron NMR Relaxation”

J. Phys. Chem. B, 2015, 119, 13358-13366


Hydration phenomena play a very important role in various processes, in particular in biological systems. Water molecules in aqueous solutions of organic compounds can be distributed among the following substructures: (i) hydration shells of hydrophilic functional groups of molecules, (ii) water in the environment of nonpolar moieties, and (iii) bulk water. Up to now, the values of hydration parameters suggested for the description of various solutions of organic compounds were not thoroughly analyzed in the aspect of the consideration of the total molecular composition. The temperature and concentration dependences of relaxation rates of water deuterons were studied in a wide range of concentration and temperature in aqueous (D2O) solutions of a set of ω-amino acids.
Assuming the coordination number of the CH2 group equal to 7, which was determined from quantum-chemical calculations, it was found that the rotational correlation times of water molecules near the methylene group is 1.5−2 times greater than one for pure water. The average rotational mobility of water molecules in the hydration shells of hydrophilic groups of ω-amino acids is a bit slower than that in pure solvent at temperatures higher that 60 °C, but at lower temperatures, it is 0.8−1.0 of values of correlation times for bulk water. The technique suggested provides the basis
for the characterization of different hydrophobic and hydrophilic species in the convenient terms of the rotational correlation times for the nearest water molecules.

One less

Sebastian Rabdano has quit our Center. We wish him all the best at his new job!

Spinus 2013

Our contribution to the 10th Anniversary of the Winter School conference Spinus 2013:

  1. П.М. Толстой, С.А. Пылаева, Е.Ю. Тупикина, Г.С. Денисов, Д. Себастиани, К. Аллолио, Б. Кёппе, Х.-Х. Лимбах, «Динамика сольватной оболочки и протонный таутомеризм в комплексах с сильной водородной связью»
  2. P.M. Tolstoy, S.A. Pylaeva, E.Yu. Tupikina, G.S. Denisov, D. Sebastiani, C. Allolio, B. Koeppe , H.-H. Limbach “Dynamics of solvation shell and proton tautomerism in complexes with strong hydrogen bond”;

  3. С.М. Сухаржевский, «Принципы ЭПР-спектроскопии»
  4. S.M. Sukharzhevskii “Principles of EPR spectroscopy”;

  5. А.А. Шмырева, «Ядерный магнитный резонанс в магнитоупорядоченных материалах»
  6. A.A. Shmyreva “NMR in magnetically ordered materials”;

  7. А.В. Выводцева, И. Рыков, В.И. Чижик, М.Г. Шеляпина, «Подвижность водорода в многокомпонентных сплавах переходных металлов»
  8. A.V. Vyvodtceva, I. Rykov, V.I. Chizhik, M.G. Shelyapina “Mobility of hydrogen in multicomponent alloys of transition metals”;

  9. А.Ю. Култаева, С.М. Сухаржевский, «Исследование палеонтологических биообъектов методом ЭПР»
  10. A.Yu. Kultaeva, S.M. Sukharzhevskii “Paleontological study of biological objects by EPR”;

  11. С.А. Пылаева, Р.Е. Асфин, А.А. Гуринов, П.М. Толстой, Г.С. Денисов, «Исследование структуры смеси ацетона с трифторуксусной кислотой при различных концентрациях компонентов методами спектроскопии комбинационного рассеяния и ЯМР»
  12. S.A. Pylaeva, R.E. Asfin, A.A. Gurinov, P.M. Tolstoy, G.S. Denisov “Investigation of the structure of acetone mixture with trifluoroacetic acid at different concentrations of components by Raman spectroscopy and NMR”;

  13. С.О. Рабдано, А.В. Донец, «Микроструктура и подвижность в водных растворах аминокислот по данным ЯМР и квантовой химии»
  14. S.O. Rabdano, A.V. Donets “Microstructure and mobility of aminoacids in aqueous solutions by NMR and quantum chemistry”;

  15. Е.Ю. Тупикина, П.М. Толстой, Г.С. Денисов, «CH-группа как донор протона: структура и свойства комплексов с водородной связью»
  16. E.Yu. Tupikina, P.M. Tolstoy, G.S. Denisov «CH-group as a proton donor: structure and properties of complexes with hydrogen bonding”.
    Best poster award.

Internal seminar 31.10.2013


Mikhail Vovk and Sevastyan Rabdano presented a talk about strategies for protein structure determination by NMR.

Mikhail Vovk and Sevastyan Rabdano got certificates


Employees of the Center for Magnetic Resonance Mikhail Vovk and Sevastyan Rabdano have completed the training course “NMR methods for labeled proteins” in Bruker, Switzerland, and got certificates.


The Center’s employees took part in the «Euromar-2013»:

  • P. Tolstoy, B. Koeppe, S. Pylaeva, E. Tupikina, G. Denisov, H.-H. Limbach, «Combined Measurements of UV and NMR Spectra: Solvent and H/D Isotope Effects on the Proton Transfer Pathways in Hydrogen-Bonded Phenol-Carboxylic Acid Anions».
  • B. Koeppe, E.T.J. Nibbering, P. Tolstoy, G. Denisov, H.-H. Limbach, «Combiner NMR-UV-vis and NMR-FTIR Studies of Hydrogen Bonded Complexes in Aprotic Solvents: Hydrogen Bond Correlations and Proton Transfer Pathways».
  • S.O. Rabdano, A.V. Donets, V.I. Chizhik, «Hydration Properties of Functional Groups of Organic Molecules in Aqueous Solution».


Juan Miguel Lopez del Amo presented a poster on the study of the properties of lithium complexes (potential joint project between CIC Energuiune and our Center).



Our contribution to the cluster of conferences «Orgchem-2013» (Repino, 17-21.06.2013)

  • Е.Ю. Тупикина, П.М. Толстой, Г.С. Денисов, «Изменение геометири 1,1-динитроэтана при переходе CH-протона к различным основаниям в комплексах с водородной связью C-H…B»
  • А.А. Гуринов, И.Г. Шендерович, A. Zukal, J. Cejka, «Исследование кислотных центров на поверхности мезопористых кремнеземов методом ЯМР спектроскопии»
  • М.А. Вовк, М.С. Павлова, В.И. Чижик, «Расчет констант квадрупольной связи для кластеров CH3COO * N H2O (N > 24) методом квантовой химии»
  • С.О. Рабдано, А.В. Донец, «Свойства гидратации отдельных функциональных групп органических молекул»



Internal seminar 24.04

Sevastian Rabdano presented a talk about properties of hydration of functional groups of amino acids by NMR relaxation and quantum-chemical calculations.

Getting the first magnet out of the box