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Alignment of 1,2- and 1,3 –dichloronaphtalene and 1,2,3-trichloronaphtalene induced by strong magnetic fieldтезисы доклада
- Авторы: Smirnova O.V., Shestakova A.K., Chertkov V.A.
- Сборник: International Symposium and Summer School in Saint Petersburg “Nuclear Magnetic Resonance in Condenced Matter”, 7th Meeting “NMR in Heterogeneous Systems”, Saint-Peterburg, 2010
- Тезисы
- Год издания: 2010
- Место издания: Saint-Peterburg, Solo puplishing Saint-Peterburg Russia
- Первая страница: 216
- Последняя страница: 216
- Аннотация: NMR spectroscopy is a valuable method for studying of structure and properties of molecules in solution. Molecules with anisotropy of the magnetic susceptibility exhibit a small partial orientation in strong magnetic field. The resulting macroscopic anisotropy may become manifest anisotropic nuclear spin interactions, like the direct dipolar and quadruple coupling [1]. Methods based on this effect can provide information on the spatial structure of the compound. In the literature applications for DNA, peptides and their complexes are presented [2, 3]. Until recently, main source of information about orientation effects based on a quadrupole coupling in NMR 2H for selectively deuterated species. However, some experimental factors: extra efforts for synthesis of the compounds, fast quadrupole relaxation of deuterium signals and complicated procedure of the data processing, - limited the practical feasibility of this technique. Augmentation of the basis set with polarization functions affects the values of the calculated parameters to a lesser extent compared to augmentation with diffuse functions. Calculated аanisotropy and rhombicity of the magnetic susceptibility tensor for the molecules under investigation and experimental ones are in good agreement.
- Добавил в систему: Чертков Вячеслав Алексеевич