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Information × Registration Number 0217U004775, 0115U004420 , R & D reports Title Effect of the polar medium on the structure and properties of aromatic system of isomeric nitroanilines and aminopyridines popup.stage_title Head Omelchenko Irina Vladislavovna, Кандидат хімічних наук Registration Date 02-03-2017 Organization State Scientific Institution "Institute for Single Crystals" of National Academy of Sciences of Ukraine popup.description2 Effect of the specific and non-specific intermolecular interactions on the aromaticity and physico-chemical parameters of the isomeric nitroanilines and aminopyridines was studied. It was found that isolated molecules reveal much less push-pull effect than molecules in the crystals. Unspecific intermolecular interactions in the polar environment enhance all the manifestations of the push-pull effect in nitroanilines including the non-linear optic properties. Although in the aminopyridines, the enhancement of the ?-polarization was found in the case. However, the implicit model does not allow reaching the experimental accuracy. Including the explicitly treated specific intermolecular interactions in the model markedly enhances the push-pull effect, and the full solvatation of the amino group with two hydrogen bonds has the most pronounced effect. The molecular structure and the non-linear optical properties of the molecules in microsolvated clusters agree with the known experimental data. It was found that changing of the length of the hydrogen bond in the range of 1.60 - 2.50 ? almost does not affect the aromaticity and geometry of nitroanilines while the hyperpolarizability reveal linear dependency on the hydrogen bond length. Product Description popup.authors Дьяконенко В.В. Омельченко І.В. Пузан А.М. popup.nrat_date 2020-04-02 Close