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Information × Registration Number 0221U100665, 0120U100122 , R & D reports Title New supramolecular systems based on cyclophanes with fluorenone and benzimidalole fragments. Design, synthesis, structure, perspectives popup.stage_title Head Kuzmin Viktor Ye., Доктор хімічних наук Registration Date 08-01-2021 Organization Physico-Chemical Institute O. Bogatsky National Academy of Sciences of Ukraine popup.description2 The object of research – Synthesis, structure and molecular modeling of new cyclophanes containing fragments of fluorenone and benzimidazole. The aim of this work – design and synthesis of new cyclophanes containing fragments of fluorenone and benzimidazole; non-experimental screening of complexation of synthesized cyclophanes with potential substrates. Molecular modeling of 3 fluorenonophanes, which differ in the position of methylene groups and the method of joining benzene rings (p- and m-isomers, respectively), was performed by the method of molecular mechanics MMFF. Conformational search showed that the most advantageous are syn- and anti-conformations of cyclophanes, which differ in the orientation of carbonyl groups. Both conformers have an open intramolecular cavity. The geometric parameters of syn- and anti-conformers are calculated. The range of potential molecules of "guests" is determined and their volumes are calculated. All cyclophanes have a rectangular shape and the molecules of the "guests" entering the cavity of the "host" must be placed parallel to the fluorenone fragment and stabilized by π-π stacking interactions. The synthesis of fluorenonophanes was carried out by the interaction of 2,7-bis(bromomethyl)-9H-fluoren-9-one with 2,7-bis(p-oxyphenoxymethylene)fluoren-9H-2-one (15%) or resorcinol (7%) under conditions of large dilution of reagents in DMF in the presence of K2CO3. A conformational analysis of the possibilities of complexation of crown ethers – benzo[d]imidazole derivatives, as well as modeling of complexes of these compounds with lanthanide ions was performed and the interaction energy between the metal ion and the organic ligand was estimated. The studies relate to the field of supramolecular chemistry. The test compounds are able to include molecules of organic compounds of various natures and metal ions, forming with them "guest-host" complexes. Product Description popup.authors Ivanov Yuri E. Bogashchenko Tetyana Yu. Grishchuk Lydia V. Kikot Leonid S. Kirichenko Tatiana I. Kuz'min Viktor Ye. Kulygina Katerina Yu. Ognichenko Lyudmila M. Pluzhnyk-Gladyr Serhiy M. Stepanov Dmitry Ye Yavolovsky Arkady А. popup.nrat_date 2021-03-17 Close