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Archive for 30.05.2014

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.

Семинар 27.05.2014


Д.ф.-м.н. Константин Иванов из “Международного томографического центра СО РАН” прочитал лекцию «Методы спиновой гиперполяризации в ЯМР».

Лекция 27 мая


27 мая в 15:00 на химическом факультете в помещении 1093 (конференц-зал РЦ РДМИ) состоится лекция “Методы спиновой гиперполяризации в ЯМР”, которую прочтет д.ф.-м.н. Иванов Константин Львович из “Международного томографического центра СО РАН”, Новосибирск. Приглашаются все желающие.

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

Сегодня РЦ посетил почетный директор по науке Исследовательского центра лазера на свободных электронах XFEL, Германия, проф. Йохан Шнайдер.

Семинар G-RISC, часть 1

19 и 21 мая проф. Лимбах провел первую часть семинара G-RISC “NMR as interdisciplinary tool for the study of non-covalent interactions”.
Были сделаны следующие доклады:

  • 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

Лекция на следующей неделе


На следующей неделе (27-28 мая) на химическом факультете в помещении 1093 (конференц-зал РЦ РДМИ) состоится лекция “Методы спиновой гиперполяризации в ЯМР”, которую прочтет д.ф.-м.н. Иванов Константин Львович из “Международного томографического центра СО РАН”, Новосибирск. Приглашаются все желающие. О точном времени будет объявлено дополнительно.

Нас снова стало меньше

Pylaeva
Из РЦ МРМИ уволилась Светлана Пылаева. Мы желаем Светлане всего самого наилучшего на новом месте работы!

Экскурсия 16.05.2014


На экскурсию познакомиться с методом ЯМР приходили студенты магистры 1 года обучения с химического факультета СПбГУ.

J. Molec. Struct. 2014

E.Yu. Bulatov, T.G. Chulkova, I.A. Boyarskaya, V.V. Kondratiev, M. Haukka, V.Yu. Kukushkin

“Triple associates based on (oxime)Pt(II) species, 18-crown-6, and water: Synthesis, structural characterization, and DFT study”

J. Molec. Struct. 2014, 1068, 176-181

DOI: 10.1016/j.molstruc.2014.04.010

1-s2.0-S0022286014003639-fx1

The associates 2(cis-[PtCl2(acetoxime)2])⋅18-crown-6⋅2H2O (1), 2(cis-[PtBr2(acetoxime)2])⋅18-crown-6⋅2H2O (2), and trans-[PtCl2(acetaldoxime)2]⋅(18-crown-6)⋅2H2O (3) were synthesized by co-crystallization of free corresponding platinum species and 18-crown-6 from wet solvents and characterized by 1H NMR and IR spectroscopies, high-resolution mass-spectrometry (ESI), TG/DTA, and X-ray crystallography. The (oxime)Pt(II) species are assembled with 18-crown-6 and water by hydrogen bonding between the hydroxylic hydrogen atoms of the oxime ligands and the oxygen atom of water and between the hydrogen atoms of water and the oxygen atoms of 18-crown-6. In 2(cis-[PtX2(acetoxime)2])⋅18-crown-6⋅2H2O (where X = Cl (1), Br (2)), the molecule of the crown ether is located between the two cis-[PtX2(acetoxime)2] species. The associate trans-[PtCl2(acetaldoxime)2]⋅(18-crown-6)⋅2H2O (3) crystallizes into a 1D array structure. Water molecules play the role of linkers between the (oxime)Pt(II) species and the crown ether molecules. The electronic structures and vibrational frequencies of the triple associates were studied by density functional theory (DFT/B3LYP).