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Archive for A. Gurinov

Applied Magnetic Resonance 2014

M. Popova, D. Michel

“Behavior of Sodium Lauroyl Sarcosinate in Solution and Binary Mixtures by Means NMR”

Applied Magnetic Resonance 2014, 45, 353-364

DOI 10.1007/s00723-014-0531-9

Measurements of the 1H and 13C chemical shifts as well as 1H spin–lattice relaxation times of sodium lauroyl sarcosinate (SLAS) in aqueous solutions and mixed binary systems with co-surfactants were carried out at various concentrations. It will be shown that changes in the chemical shifts for the N–CH2 groups in SLAS with increasing surfactant concentration can be used to estimate the ratio pcis /ptrans of cis– and trans-isomers. The relative fraction p trans of molecules in trans-configurations increases the most in a narrow concentration range 0.007–0.034 mol/l, i.e., at the transition from the monomeric state to the micelle. The ratio pcis /ptrans asymptotically decreases with increasing concentration, reaching a constant value at concentrations significantly above the critical micelle concentration. Thus, the ratio can be related to the process of micellization. If micellization takes place, the cis-isomer starts to transform into trans-isomer because the trans-isomer is more favorable in micelles. Because of the smaller cross section of the polar group region, the trans-conformation can be more easily incorporated into the micelle. In summary, the occurrence of micellar aggregates at low SLAS concentration in mixed systems can be clearly inferred from the nuclear magnetic resonance spectra.

Central European School on Physical Organic Chemistry 2014

We participated in a Central European School on Physical Organic Chemistry, which was held in Psheseka (Poland) 26-30.05.2014

with a lecture

P.M. Tolstoy, S.A. Pylaeva, B. Koeppe, E.Yu. Tupikina, C. Allolio, D. Sebastiani, G.S. Denisov, H.-H. Limbach
«Aprotic Polar Solvent Dynamics and Proton Tautomerism in Strong Hydrogen Bonds. NMR, UV-vis and MD Study»

and a poster

M.A. Vovk, A. Kwocz, T. Kozlecki, P. Tretyakov, P.M. Tolstoy, A. Filarowski
«NMR study of hindered internal rotation in β-hydroxynaphthylamides».

May 2014

Total in May 1230 service applications were carried out.

All together measured:

  • 1190 1H spectra
  • 311 13C spectra
  • 141 DEPT spectra
  • 64 COSY spectra
  • 46 NOESY spectra
  • 52 31P spectra
  • 35 19F spectra

59 applications were carried out which jointly took 704 hours of measurements.

Delegation of Leibniz Universität Hannover

Today Prof. Dr. Paul Heitjans and Prof. Dr. Armin Feldhoff from Leibniz Universität Hannover visited our Center.

Journal of Molecular Structure 2014

Mikhail A. Kinzhalov, Konstantin V. Luzyanin, Irina A. Boyarskaya, Galina L. Starova, Vadim P. Boyarskiy

“Synthetic and structural investigation of [PdBr2(CNR)2] (R = Cy, Xyl)”

Journal of Molecular Structure 2014, 1068, 222–227

DOI: 10.1016/j.molstruc.2014.04.025

Reaction of cis-dichloro-bis-(cyclohexylisocyanide)palladium(II) ([PdCl2(CNCy)2], (1) or cis-dichloro-bis-(2,6-dimethylphenyl-isocyanide)palladium(II) ([PdCl2(CNXyl)2], (2) with excess of potassium bromide in acetone furnished complexes trans-dibromo-bis-(cyclohexylisocyanide)palladium(II) ([PdBr2(CNCy)2], (3) or trans-dibromo-bis-(2,6-dimethylphenylisocyanide)palladium(II) ([PdBr2(CNXyl)2], (4), respectively. Both compounds were characterized by elemental analyses (C, H, N), high resolution ESI+-MS, IR, 1H and 13C{1H} NMR spectroscopies, and their crystals were analyzed by a single-crystal and powder X-ray diffraction methods. To rationalise the dependence of the structure of 14 on type of halogen ligands, the Gibbs free energies of corresponding cis- and trans-isomers of 14 were estimated at the DFT B3LYP level of theory.

Seminar 27.05.2014


Today Dr. Konstantin Ivanov from International Tomography Center SB Russian Academy of Science, Novosibirsk, gave a lecture “Spin hyperpolarization methods in NMR”.

EurJOC 2014

Ludmila L. Rodina, Jury J. Medvedev, Olesia S. Galkina and Valerij A. Nikolaev

“Thermolysis of 4-Diazotetrahydrofuran-3-ones: Total Change of Reaction Course Compared to Photolysis”

European Journal of Organic Chemistry 2014, 14, 2993–3000

DOI: 10.1002/ejoc.201400161

Thermolysis of 2,2,5,5-tetrasubstituted 4-diazodihydrofuran-3-ones in protic (BnOH) and aprotic (DMSO) media, in contrast to photolysis, gives rise to the formation of 2,2,4,5-substituted 3(2H)-furanones as a result of 1,2-alkyl (aryl) shift. The thermal stability of diazodihydrofuranones in these processes is determined by the nature of the substituents at the C-5 atom of the heterocyclic structure: alkyl and electron-donating groups in the para-position of the aryl substituent notably reduce the persistence of diazodihydrofuranones, whereas aryl groups and electron-withdrawing substituents increase their stability considerably. Thermolysis of substituted 4-diazodihydrofuran-3-ones in DMSO solution is a first-order reaction that furnishes higher yields of furanones than thermolysis in BnOH. The reaction can serve as a preparative method for the synthesis of tetrasubstituted-3(2H)-furanones.

Prof. Jochen Schneider

Today Prof. Johann Schneider, a Fellow of CFEL and scientific advisor to the DESY Directorate, visited our Center.

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

A lecture next week


Someday next week (May 27-28) at the Chemistry Department in the room 1093 (conference room of RDMI) Dr. Konstantin Ivanov from “International Tomography Center SB Russian Academy of Science”, Novosibirsk, will give a lecture “Spin hyperpolarization methods in NMR”. Everybody is welcomed. The exact time will be announced later.