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Information × Registration Number 0217U004782, 0113U003646 , R & D reports Title There is the France-Ukrainian association in area of molecular chemistry popup.stage_title Head Shishkina Svitlana Valentunivna, Registration Date 02-03-2017 Organization State Scientific Institution "Institute for Single Crystals" of National Academy of Sciences of Ukraine popup.description2 The influence of non-specific interactions at the molecular and crystal structure of organic compounds has been studied. Using quantum-chemical calculations it has been found the impact of n-? * hyperconjugative interactions between the heteroatom lone pair and the antibonding orbital of the single bond on the geometric characteristics of acroleine or the N-O chemical bond nature in nitrous acid in the presence of a strong -? conjugation (acrolein) or n-? conjugation (nitrous acid). Modeling the solvent effect within PCM model, by adding a solvent molecule in the explicit form or combining the two approaches has shown that the hyperconjugative interactions dependent on the polarizing effect of the environment in less extent compared with the conjugative effects. This suggests that effects discovered through calculations under vacuum, should be present in a real environment and may influence the geometry and the reactivity of the compounds containing the corresponding fragments. The influence of electrostatic and dispersion the principles of the crystal structure formation of big molecules that do not contain functional groups capable of forming a specific intermolecular interaction has been studied. Product Description popup.authors Жикол О.А. Лузанов А.В. Шишкіна С.В. popup.nrat_date 2020-04-02 Close