#201 Laboratory for X-Ray Diffraction Studies (LXRDS)

Head of the laboratory: academician Igor Leonidovitch Eremenko

 

Staff

Dr. I.V. Ananyev, Dr. A.A. Anisimov, D.Yu. Antonov, Dr. D.E. Arkhipov, P.A. Buikin, Dr. A.V. Vologzhanina, Dr. A.D. Volodin, Dr. A.S. Goloveshkin, Dr. A.S. Golub, E.V. Dubasova, V.A.Karnoukhova, Dr.Sci. A.A. Korlyukov, Dr. N.D. Lenenko, Dr. M.G. Medvedev, A.R. Romanenko, Dr. A.F. Smol’yakov, F.S. Smol’yakov, Dr. A.I. Stash, Dr. K.Yu. Suponitsky, I.E. Ushakov, Dr. I.V. Fedyanin, Dr. A.V. Shapovalov

 

History of the Laboratory

The Laboratory for X-ray Diffraction Studies (LXDS) was separated in 1977 into an independent laboratory from the Laboratory for Structural Analysis (LSA), which since the founding of INEOS RAS was headed by Dr. Sci. A.I. Kitaigorodsky (1914-1985). Corr. member of RAS Yu.T. Struchkov (1926-1995) was the first head of LXDS. Under his supervision LXDS became the leading Laboratory for XRD studies in the USSR and the National Affiliated Centre of the Cambridge Crystallographic Data Center. In 1995 - 2013 the Laboratory was headed by corr. member of RAS M.Yu. Antipin (1951-2013). Since 2013 till now the Head of the Laboratory is academician I.L. Eremenko.

 

Research Fields

• Quantum crystallography
• Single-crystal and powder X-ray diffraction of organic, organoelement and coordination compounds including low melting
• Chemical bonding analysis by means of topological approaches
• Synthesis of hybrid layered compounds based on MoS₂
• Investigation of solid-state reactions
• Development of software for crystallographic and topological analysis of crystals

 

Methods

• Single crystal X-ray diffraction
• Powder X-ray diffraction
• Quantum chemical calculations (DFT, ab initio)

 

Grants and Contracts over 2020-2024

• 2019-2021 RSF 19-13-00437 «The regularities of the crystal structure for nitrogen and oxygen containing heterocycles with different types of substituents. New approach to the problem». Head: Dr. K.Yu. Suponitsky
• 2020-2024 RSF 20-13-00241 «Charge density distribution in crystals: development of a general approach towards study of biological activity and transport properties». Head: Dr.Sci. A.A. Korlyukov
• 2022-2023 RSF 22-23-00225 «Structural design and chemical construction of photothermal nanomaterials based on transition metal dichalcogenides». Head: Dr. A.S. Golub
• 2022-2023 RSF 22-23-00779 «Asymmetric synthesis of alpha-amino acids containing isoquinolone and dihydroisoquinolone cores - the potential precursors of drugs». Head: Dr. A.F. Smol’yakov
• 2023-2024 RSF 23-73-00027 «An approach to evaluation of accurate structural data using synchrotron X-ray diffraction analysis of fine-crystalline active pharmaceutical ingredients». Head: Dr. A.V. Vologzhanina
• 2022-2024 RSF 22-13-00238 «Interrelation between descriptors of interatomic interactions and macroscopic response of crystals ». Head: Dr. I.V. Ananyev
• 2024-2025 RSF 24-23-00368 «Design of non-centrosymmetric molecular co-crystals and polymorphic forms with non-linear optical properties». Head: Dr. I.V. Fedyanin

 

Awards and prizes

• 2014 L'Oreal UNESCO Award for "Women in Science". Laureate: Vologzhanina A.V.
• 2022 Moscow Government Award for young scientists in «Chemistry and material chemistry» Laureate: Smol’yakov A.F. in cooperation with Larionov V.A. (laboratory 116)

 

Main publications over 2020-2024

• Karnoukhova V.A., Baranov V.V., Vologzhanina A.V., Kravchenko A.N., Fedyanin I.V. Self-organization of 1,6-dialkyl-3a,6a-diphenylglycolurils in the crystalline state // CrystEngComm. – 2021. – Vol. 23. – I. 24. – P. 4312-4319
• Goloveshkin A.S., Korlyukov A.A., Vologzhanina A.V. Novel Polymorph of Favipiravir—An Antiviral Medication // Pharmaceutics. - 2021. - Vol. 13. - I. 2. - No 139
• Alabugin I.V., Kuhn L., Krivoshchapov N.V., Mehaffy P., Medvedev M.G. Anomeric effect, hyperconjugation and electrostatics: lessons from complexity in a classic stereoelectronic phenomenon // Chem. Soc. Rev. – 2021. – Vol. 50. – P. 10212-10252
• Fedyanin I. V. Control of supramolecular chirality in co-crystals of achiral molecules via stacking interactions and hydrogen bonding // CrystEngComm. — 2022. — Vol. 24, № 14. — P. 2591-2601
• Volodin A. D., Smol'yakov A. F., Korlyukov A. A. Various Approaches to Studying the Phase Transition in an Octamethylcyclotetrasiloxane Crystal: From X-ray Structural Analysis to Metadynamics // Int. J. Mol. Sci. — 2022. — Vol. 23, № 16. — No. 9073
• Shteingolts S. A., Stash A. I., Tsirelson V. G., Fayzullin R. R. Real-Space Interpretation of Interatomic Charge Transfer and Electron Exchange Effects by Combining Static and Kinetic Potentials and Associated Vector Fields // Chem.-Eur. J. — 2022. — Vol. 28, № 48. — No. e202200985
• Yaremenko I. A., Belyakova Y. Y., Radulov P. S., Novikov R. A., Medvedev M. G., Krivoshchapov N. V., Korlyukov A. A., Alabugin I. V., Terent'ev A. O. Inverse alpha-Effect as the Ariadne's Thread on the Way to Tricyclic Aminoperoxides: Avoiding Thermodynamic Traps in the Labyrinth of Possibilities // J. Am. Chem. Soc. — 2022. — Vol. 144, № 16. — P. 7264-7282
• Anisimov A.A., Ananyev I.V. Electron density-based protocol to recover the interacting quantum atoms components of intermolecular binding energy // J. Chem. Phys. – 2023. – Vol. 159. – No. 124113
• Anisimov A.A., Ananyev I.V. On the relationship between the strength of bonding between topological atoms and the exchange-correlation energy // Int. J. Quantum Chem. – 2023. – Vol. 123, I. 9. – No. e27082
• Buikin P., Vologzhanina A., Novikov R., Dorovatovskii P., Korlyukov A. Abiraterone Acetate Complexes with Biometals: Synthesis, Characterization in Solid and Solution, and the Nature of Chemical Bonding // Pharmaceutics. – 2023. – Vol. 15, I. 9. – No. 2180
• Korlyukov A.A., Stash A.I., Romanenko A.R., Trzybiński D., Woźniak K., Vologzhanina A.V. Ligand-Receptor Interactions of Lamivudine: A View from Charge Density Study and QM/MM Calculations // Biomedicines. – 2023. – Vol. 11, I. 3. – No. 743
• Goloveshkin A.S., Lenenko N.D., Buzin M.I., Zaikovskii V.I., Naumkin A.V., Golub A.S. Organic interlayers boost the activity of MoS2 toward hydrogen evolution by maintaining high 1T/2H phase ratio // Int. J. Hydr. Energ. – 2023. – Vol. 48, I. 11. – P. 10555-10565
• Kochervinskii V.V., Buryanskaya E.L., Osipkov A.S., Makeev M.O., Kiselev D.A., Gradova M.A., Gradov O.V., Lokshin B.V., Korlyukov A.A. The Effect of Electric Aging on Vinylidene Fluoride Copolymers for Ferroelectric Memory // Nanomaterials. – 2024. – Vol. 14. – I. 12. – No. 1002
• Sinditskii V.P., Yudin N.V., Serushkin V.V., Gubina A.O., Smirnova A.D., Parakhin V.V., Smirnov G.A., Suponitsky K.Yu., Sheremetev A.B. CL-20 analogues: Structure - Thermal stability/decomposition mechanism relationships // Energ. Mat. Front. – 2024. – Vol. 5. – I. 1. – P. 27-40