Сотрудники и пользователи РЦ приняли участие в работе конференции Central European School on Physical Organic Chemistry, прошедшей 27-31.05.2013 в г. Пшесека (Польша).
- П.М. Толстой представил пленарный доклад «NMR Study of Hydrogen Bond Cooperativity in Model Systems and in Vitamin B6-dependent Enzymes».
- С.А. Пылаева представила блиц-доклад и постер «Molecular dynamics study of OHO– and OHN hydrogen bond geometry distribution due to polar solvent fluctuations».
- Пользователь РЦ Е.Ю. Тупикина представила блиц-доклад и постер «CH-acids as proton donors for hydrogen bonds: structure and properties of 1,1-dinitroethane».
Семинар РЦ с участием сотрудников института высокомолекулярных соединений РАН (лаборатория «Механизма полимеризации и синтеза полимеров»). Презентация направлений перспективных исследований, проводимых в ИВС, обсуждение возможных направлений совместных работ с участием сотрудников СПбГУ.
Borissova, A. O.; Lyssenko, K. A.; Gurinov, A. A.; Shenderovich, I. G.
«Energy Analysis of Competing Non-Covalent Interaction in 1:1 and 1:2 Adducts of Collidine with Benzoic Acids by Means of X-Ray Diffraction»
Z. Phys. Chem. 2013, 227 (6-7), 775-790.
Abstract
The hydrogen bond pattern and the types of non-covalent interactions in the crystals of the 1:1 and 1:2 adducts of 2,4,6-trimethylpyridine and benzoic acids are studied using high-resolution X-ray diffraction. The geometries of the hydrogen bonds are estimated using a combined XRD/DFT approach that provides the geometrical parameters within the margin of error of neutron diffraction studies. The energies of the non-covalent interactions are estimated on the base of the experimental electron density distribution function. It is shown that the structures of the adducts are governed by the NOH and OHO hydrogen bonds. In turn, C-H…O contacts and stacking interactions define the packing of the adducts in the crystal. On the other hand, it is important to note that the latter interactions affect the competition of the former hydrogen bonds in some 1:2 adducts.
