Eduard Rusanov

Last Name

Rusanov

First Name

Eduard

ORCID

0000-0002-7678-0985

Organisational unit

03934 - Kovalenko, Maksym / Kovalenko, Maksym

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Publications 1 - 6 of 6

Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl₆] under high pressure
Rusanov, Eduard; Wörle, Michael D.; Kovalenko, Maksym V.; et al. (2024)
Acta Crystallographica Section B: Structural Science Crystal Engineering and Materials
The compression behavior of [Rb(18-crown-6)][SbCl₆] crystal under pressure up to 2.16 (3) GPa was investigated in a diamond anvil cell (DAC) using a mixture of pentane–isopentane (1:4) as the pressure-transmitting fluid. The compound crystallizes in trigonal space group R3 and no phase transition was observed in the indicated pressure range. The low value of pressure bulk modulus [9.1 (5) GPa] found in this crystal is a characteristic of soft materials with predominant dispersive and electrostatic interaction forces. The nonlinear relationship between unit-cell parameters under high pressure is attributed to the influence of reduced intermolecular H. . .Cl contacts under pressure over 0.73 GPa. It also explains the high compression efficiency of [Rb(18-crown-6)] [SbCl₆] crystals at relatively low pressures, resulting in a significant shift of the Rb atom to the center of the crown ether cavity. At pressures above 0.9 GPa, steric repulsion forces begin to play a remarkable role, since an increasing number of interatomic H⋯Cl and H⋯H contacts become shorter than the sum of their van der Waals (vdW) radii. Below 0.9 GPa, both unit-cell parameter dependences (P–a and P–c) exhibit hysteresis upon pressure release, demonstrating their influence on the disordered model of Rb atoms. The void reduction under pressure also demonstrates two linear sections with the inflection point at 0.9 GPa. Compression of the crystal is accompanied by a significant decrease in the volume of the voids, leading to the rapid approach of Rb atoms to the center of the crown ether cavity. For the Rb atom to penetrate into the center of the crown ether cavity in [Rb(18-crown-6)][SbCl₆], it is necessary to apply a pressure of about 2.5 GPa to disrupt the balance of atomic forces in the crystal. This sample serves as a compression model demonstrating the influence of both attractive and repulsive forces on the change in unit-cell parameters under pressure.
Pressure‐Induced Encapsulation of Cs+ Cations within an 18‐Crown‐6 Cavity: Insights from X‐ray Diffraction, Raman Spectroscopy, and DFT Calculations
Rusanov, Eduard; Wörle, Michael D.; Kovalenko, Maksym V.; et al. (2024)
European Journal of Inorganic Chemistry
This study utilizes single-crystal X-ray diffraction in a diamond anvil cell (DAC) to explore the structural response of [Cs(18-Crown-6)][SbCl6] under high pressure (HP). Notably, the pressure drives large Cs atoms closer to the center of the crown ether cavity, ultimately requiring pressures of 3 GPa for its complete encapsulation. Remarkably, the absence of short contacts in the crystal classifies the material as a "loose crystal" offering a unique model for understanding compression mechanisms. The crystal exhibits highly anisotropic compression behavior with an impressive volume reduction and non-linear pressure - unit-cell parameters relationships facilitated by the absence of short CH center dot center dot center dot Cl contacts up to 0.9 GPa. Beyond this pressure, steric repulsion due to shortening H center dot center dot center dot Cl and H center dot center dot center dot H interactions hinders further effective compression, so pressure dependence on unit cell parameters and volume becomes more linear. The behavior of [Cs(18-Crown-6)][SbCl6] at different conditions was studied using Raman spectroscopy and supplemented by DFT calculations.
Discovery, Synthesis, and In Vitro Characterization of 2,3 Derivatives of 4,5,6,7-Tetrahydro-Benzothiophene as Potent Modulators of Retinoic Acid Receptor-Related Orphan Receptor & gamma;t
Fouda, Ahmed; Negi, Sarita; Zaremba, Oleg; et al. (2023)
Journal of Medicinal Chemistry
Retinoic acid receptor-related orphan receptor & gamma;t(ROR & gamma;t)is a nuclear receptor that is expressed in a variety of tissues andis a potential drug target for the treatment of inflammatory and auto-immunediseases, metabolic diseases, and resistant cancer types. We hereinreport the discovery of 2,3 derivatives of 4,5,6,7-tetrahydro-benzothiophenemodulators of ROR & gamma;t. We also report the solubility in acidic/neutralpH, mouse/human/dog/rat microsomal stability, Caco-2, and MDR1-MDCKIIpermeabilities of a set of these derivatives. For this group of modulators,inverse agonism by steric clashes and push-pull mechanismsinduce greater instability to protein conformation compared to agonistlock hydration. Independent of the two mechanisms, we observed a basalmodulatory activity of the tested 2,3 derivatives of 4,5,6,7-tetrahydro-benzothiophenetoward ROR & gamma;t due to the interactions with the Cys320-Glu326and Arg364-Phe377 hydrophilic regions. The drug discovery approachreported in the current study can be employed to discover modulatorsof nuclear receptors and other globular protein targets.
Expanding the Chemical Space of 1,2-Difunctionalized Cyclobutanes
Chernykh, Anton V.; Kudryk, Oleksandr V.; Olifir, Oleksandr S.; et al. (2023)
The Journal of Organic Chemistry
An efficient approach to the synthesis of previously unavailable or hardly accessible 1,2-difunctionalized cyclobutanes (mostly with NH2/NHBoc, OH, SH, or SO2F groups attached to the carbocycle either directly or via a CH2 unit) relying on the divergent strategy is described. This class of compounds provides sp3-enriched and conformationally restricted building blocks that are of special demand for medicinal chemistry. The target compounds were prepared not only as pure racemic (±)-cis- and (±)-trans-diastereomers but in some cases also as single enantiomers. The developed procedures are readily scaled up and allow obtaining the target compounds on an up to hundred-gram scale. On the basis of the results of 20 X-ray diffraction experiments, structural characterization of the 1,2-difunctionalized cyclobutane core was performed using the extended Cremer–Pople puckering parameters and exit vector (EVP) plots.
Acylphosphine Route to Colloidal InP Quantum Dots
Stelmakh, Andriy; Marnieros, Georgios; Schrader, Erik; et al. (2025)
Journal of the American Chemical Society
InP-based quantum dots (QDs) represent the major commercial success of colloidal semiconductor nanocrystals (NCs). A combination of the robust, mostly covalent, structure and nontoxic nature of the constituent elements makes them a QD material of choice for display and LED technologies. Despite successful commercial realization, InP NCs still lack synthetic versatility and robustness, seen, for instance, as a continued quest to substitute a commonly used pyrophoric and expensive tris(trimethylsilyl)phosphine precursor. Herein, we propose solid-state, nonpyrophoric, and synthetically readily accessible acylphosphines as convenient phosphorus precursors for the synthesis of InP NCs. When combined with suitable anionic nucleophiles, such as arylthiolates, both tris(acyl)phosphines and indium complexes of bis(acyl)phosphines act as efficient sources of the P³⁻ anion, as corroborated by NMR spectroscopy and powder X-ray diffraction studies. This type of reactivity is utilized in colloidal synthesis of uniform InP QDs with well-defined excitonic features in their optical absorption spectra, spanning 460-600 nm. The conversion kinetics and therefore the final NC size are controlled by the nature of acyl substituents and by the use of either indium or zinc long-chain carboxylates as ligands. The proposed acylpnictide route is anticipated to foster the development of other metal phosphide and metal arsenide NCs.
Method of precise optical crystal alignment by tilting the diamond anvil cell
Rusanov, Eduard; Wörle, Michael Dieter; Kovalenko, Maksym V. (2025)
Journal of Applied Crystallography
A new, accurate method for fast and precise optical alignment of crystals in a diamond anvil cell (DAC) on a diffractometer has been developed. It enables highly accurate crystal alignment within instruments with a Boehler-Almax DAC design, achieving precision better than 0.02 mm easily. Other advantages of this method are simplicity, speed and instant visual feedback when aligning the crystal. This method employs Snell's law, which relates the angles of incidence and refraction of light passing through different media to estimate the crystal position within the DAC by measuring the apparent transverse displacement of the crystal image at various viewing angles after rotating the DAC by 180°. This information allows for fine-tuning of the crystal alignment within the DAC, ensuring optimal conditions for high-pressure diffraction experiments.

Publications 1 - 6 of 6

Eduard Rusanov

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