Tag Archive for Pylaeva

Phys. Chem. Chem. Phys., 2016, accepted

B. Koeppe, S.A. Pylaeva, C. Allolio, D. Sebastiani, E.T.J. Nibbering, G.S. Denisov, H.-H. Limbach, P.M. Tolstoy

“Polar solvent fluctuations drive proton transfer in hydrogen bonded complexes of carboxylic acid with pyridines: NMR, IR and ab initio MD study”

Phys. Chem. Chem. Phys., 2016, accepted


We study a series of intermolecular hydrogen-bonded 1 : 1 complexes formed by chloroacetic acid with 19 substituted pyridines and one aliphatic amine dissolved in CD2Cl2 at low temperature by 1H and 13C NMR and FTIR spectroscopy. The hydrogen bond geometries in these complexes vary from molecular (O–H…N) to zwitterionic (O…H–N+) ones, while NMR spectra show the formation of short strong hydrogen bonds in intermediate cases. Analysis of CQO stretching and asymmetric CO2 stretching bands in FTIR spectra
reveal the presence of proton tautomerism. On the basis of these data, we construct the overall proton transfer pathway. In addition to that, we also study by use of ab initio molecular dynamics the complex formed by chloroacetic acid with 2-methylpyridine, surrounded by 71 CD2Cl2 molecules, revealing a dualmaximum distribution of hydrogen bond geometries in solution. The analysis of the calculated trajectory shows that the proton jumps between molecular and zwitterionic forms are indeed driven by dipole–dipole solvent–solute interactions, but the primary cause of the jumps is the formation/breaking of weak CH…O bonds from solvent molecules to oxygen atoms of the carboxylate group.


G-RISC Workshop, part 1

19 and 21 May prof. Limbach held the first part of G-RISC Workshop “NMR as interdisciplinary tool for the study of non-covalent interactions”.
The program was as follows:

  • Hans Limbach Introductory lecture
  • Andrey Gurinov “NMR Study of Lewis and Brønsted acidic centers of aluminated SBA-15 silicas”
  • Ruslan Asfin “Advantages of IR spectroscopy in study of weak complexes in the gas phase”
  • Peter Tolstoy “Low-temperature NMR and combined UV-NMR spectroscopy”
  • Elena Tupikina “Hydrogen bonds formed by CH-acids: structure and NMR properties of 1,1-dinitroethane complexes with proton acceptors”
  • Mariya Sandzhieva “Cyclic trifluorometilated bromonium cation: formation, reactions and NMR study”
  • Svetlana Pylaeva “The influence of solvent fluctuations on proton transfer in complexes with strong hydrogen bonds studied by molecular dynamics”

Ганс ЛимбахАндрей ГуриновРуслан АсфинПётр ТолстойЕлена ТупикинаМария СанджиеваСветлана Пылаева

One less again

Svetlana Pylaeva has quit our Center. We wish her all the best at her new job!


CMR specialist Svetlana Pylaeva, 2nd year Master student, took this semester third place in the ranking of all students of physical faculty.

High school students

Four students of the Second St. Petersburg Gymnasium have visited our Center. They got acquainted with the theory and practice of experiments on nuclear and electron magnetic resonance

Internal seminar 12.12.2013

Svetlana Pylaeva gave a talk about MR-imaging.

Scholarship holder in the Center

We congratulate Svetlana Pylaeva on winning the special state scholarsip of the Government of the Russian Federation!

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.

Svetlana Pylaeva has got a Bruker certificate

Svetlana Pylaeva has completed the course “MRI Advanced Imaging” in Bruker Biospin and got the certificate.

Horizons of Hydrogen Bond Research

The Center’s employees took part in the XX international conference “Horizons of Hydrogen Bond Research

  • E. Tupikina, P. Tolstoy, G. Denisov, “Hydrogen bonds formed by CH-acids: structure and NMR properties of complexes of 1,1-dinitroethane with various proton acceptors”
  • P. Tolstoy, B. Koeppe, S. Pylaeva, G. Denisov, H.-H. Limbach, “Solvent Dynamics and Proton Tautomerism in Strong Hydrogen Bonds. NMR, UV/NMR and IR Study”
  • S. Pylaeva, P. Tolstoy, B. Koeppe, C. Allolio, D. Sebastiani, G. Denisov “OHO and OHN hydrogen bond geometry distribution due to polar solvent fluctuations by means of ab initio molecular dynamics”