Head of the Department Dr. of Chemistry Alexander B. Rozhenko
Head of the Department
Dr. of Chemistry Alexander B. Rozhenko

The Department of Physical and Chemical Research (original name - Department of Molecular Structure and Spectroscopy) was founded in 1968 by Doctor of Chemistry, Professor Yu.P. Yegorov. From 1995 to 2016, the department was headed by Candidate of Chemical Sciences M.Y. Povolotsky. Currently, the head of the department is Dr. of Chemistry A.B. Rozhenko.

The main scientific directions of the department are the study of the molecular and electronic structure and reactivity of organic and organoelement compounds. For this purpose, the methods of X-ray diffraction studies (XRD), nuclear magnetic resonance spectroscopy (NMR), infrared spectroscopy (IR), high-performance liquid chromatography (HPLC) are used, and quantum-chemical calculations are also carried out. To perform elemental analysis of chemical compounds, the department includes an analytical laboratory, headed by N.Y. Kuznetsova.

In the Institute of Organic Chemistry of the NAS of Ukraine, NMR spectroscopy has traditionally always been and remains the main spectral method for studying chemical reaction products. The department operates two Varian Mercury+ NMR spectrometers. This allows the department's specialists to record and interpret one- and two-dimensional NMR spectra for synthesized organic and organoelement compounds at once on four different magnetically active 1H, 13C, 19F and 31P nuclei. The method is indispensable for monitoring the proceeding chemical reactions and kinetic studies, rapid identification of synthesis products and, finally, for establishing the degree of their purity. If necessary, qualified employees of the department record solid-state NMR spectra, as well as electron paramagnetic resonance (EPR) spectra in the corresponding Collective Use Centers of the NAS of Ukraine.

Since 2006, the Center for Collective Use «X-ray Single Crystal Diffractometry» operates as the part of the department. For X-ray diffraction studies of chemical compounds, the Bruker SMART APEX II single crystal X-ray diffractometer is used. Experienced specialists of the Center are able to determine the structure not only for crystalline samples, but sometimes even for compounds that are liquids under normal conditions. In addition to determining the molecular structure, the X-ray diffraction method allows studying such phenomena as polymorphism and phase transitions in crystals, to investigate the conformational features of compounds, as well as the subtle effects of their spatial and electronic structure.

Modern chemistry cannot be imagined without computer modeling. The employees of the department perform theoretical studies of the electronic and spatial structure, reactivity of organic and organoelement compounds, as well as mechanisms of chemical reactions at the modern level, using modern quantum-chemical methods. The use of modern molecular modeling software packages (TURBOMOLE, ORCA, GROMACS, etc.) allows you to conduct a wide range of theoretical studies. These are molecular mechanics/dynamics, docking, hybrid methods QM/MM (DFT/molecular mechanics) and, finally, precise quantum-chemical calculations of the spatial and electronic structure of molecules, intermolecular interactions, spectral properties and mechanisms of chemical reactions, in vacuum, in solutions and in crystals. IR spectroscopy methods are used to study the reactivity of organic and organoelement compounds and their ability to form complexes, as well as the kinetics of chemical processes in the flow mode. High-performance liquid chromatography allows studying the ability of supramolecular ligands to perform the functions of effective means for drug delivery.

Articles

  1. da Silva Mesquita, R.; Kyrylchuk, A.; Grafova, I.; Kliukovskyi, D.; Bezdudnyy, A.; Rozhenko, A.; Tadei, W. P.; Leskelä, M.; Grafov, A. Synthesis Molecular Docking Studies, and Larvicidal Activity Evaluation of New Fluorinated Neonicotinoids against Anopheles Darlingi Larvae PLoS One 2020, 15 (2), e0227811
  2. Blahun, O. P.; Rozhenko, A. B.; Rusanov, E.; Zhersh, S.; Tolmachev, A. A.; Volochnyuk, D. M.; Grygorenko, O. O Twisting and Turning the Sulfonamide Bond: A Synthetic, Quantum Chemical, and Crystallographic Study J. Org. Chem. 2020, 85 (8), 5288–5299
  3. Yesypenko, O. A.; Osipova, A. O.; Tribrat, O. O.; Kravchenko, S. O.; Usachov, O. M.; Dyakonenko, V. V.; Ryabitskii, A. B.; Pirozhenko, V. V.; Shishkina, S. V.; Rozhenko, A. B.; Kalchenko, V. I. Synthesis and Enantiorecognition Properties of Stereoisomeres of Inherently Chiral Propyloxy-Octyloxy-Calix[4]Arene Acetic Acids Tetrahedron 2021, 80, 131894
  4. Marchenko, A.; Koidan, G.; Hurieva, A.; Shvydenko, K.; Rozhenko, A. B.; Rusanov, E. B.; Kyrylchuk, A. A.; Kostyuk, A. Latent Nucleophilic Carbenes J. Org. Chem. 2022, 87 (1), 373–385
  5. Holovach, S.; Melnykov, K. P.; Skreminskiy, A.; Herasymchuk, M.; Tavlui, O.; Aloshyn, D.; Borysko, P.; Rozhenko, A. B.; Ryabukhin, S. V.; Volochnyuk, D. M.; Grygorenko, O. O. Effect of Gem ‐Difluorination on the Key Physicochemical Properties Relevant to Medicinal Chemistry: The Case of Functionalized Cycloalkanes Chem. – A Eur. J. 2022, 28 (19), e202200331
  6. Kvasha, D. A.; Deviatkin, A.; Poturai, A. S.; Nosik, P. S.; Kyrylchuk, A. A.; Suikov, S.; Rozhenko, A. B.; Volochnyuk, D. M.; Grygorenko, O. O. Metal-Free C–H Difluoromethylation of Imidazoles with the Ruppert–Prakash Reagent J. Org. Chem. 2023, 88 (1), 163–171
  7. Kalchenko, O. I.; Rozhenko, A. B.; Cherenok, S. O.; Selikhova, A. I.; Suikov, S. Y.; Kyrylchuk, A. A.; Kalchenko, V. I. Complexation of Water-Soluble Phosphorylated Calixarenes with Uracils. Stability Constants and DFT Study of the Supramolecular Complexes J. Incl. Phenom. Macrocycl. Chem. 2023, 103 (9–10), 369–383
  8. Koidan, G.; Hurieva, A. N.; Rozhenko, A. B.; Manthe, U.; Spengler, T.; Zahorulko, S.; Shvydenko, T.; Kostyuk, A. Latent Carbene in Diaminomethylation of Benzenes: Mechanism and Practical Application J. Org. Chem. 2023, 88 (11), 7233–7244
  9. Koidan, G.; Zahorulko, S.; Hurieva, A.; Shvydenko, T.; Rusanov, E. B.; Rozhenko, A. B.; Manthe, U.; Kostyuk, A. Straightforward Synthesis of Halopyridine Aldehydes via Diaminomethylation Chem. – A Eur. J. 2023, 29 (55), e202301675
  10. Pendiukh, V. V.; Yakovleva, H. V.; Stadniy, I. A.; Pashenko, A. E.; Rusanov, E. B.; Grabovaya, N. V.; Kolotilov, S. V.; Rozhenko, A. B.; Ryabukhin, S. V.; Volochnyuk, D. M. Practical Synthetic Method for Amino Acid-Derived Diazoketones Shelf-Stable Reagents for Organic Synthesis Org. Process Res. Dev. 2024, 28 (1), 165–176