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Your search keyword '"Vener, Mikhail V."' showing total 177 results
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177 results on '"Vener, Mikhail V."'

1. Dioxygen–halogen bonding exemplified by crystalline peroxosolvates of N,N′-bis(haloacetyl) bispidines.

Author

Medvedev, Alexander G., Medved'ko, Aleksei V., Vener, Mikhail V., Churakov, Andrei V., Prikhodchenko, Petr V., and Vatsadze, Sergey Z.

Abstract

The halogen bonding in molecular crystals and supramolecular assemblies has been widely investigated. Special attention is given to the molecular structures capable of simultaneously exhibiting different types of non-covalent interactions, including conventional hydrogen bonds and halogen bonds. This paper systematically analyzes crystalline peroxosolvates of bispidine-based bis-amide derivatives, containing haloacetic acid residues, namely previously reported 1,1′-(1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3,7-diyl)bis(2-iodooethanone) peroxosolvate C13H20I2N2O2·H2O2 (1) and four new crystalline compounds, 1,1′-(1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3,7-diyl)bis(2-bromoethanone) peroxosolvate C13H20Br2N2O2·H2O2 (2), 1,1′-(9-hydroperoxy-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3,7-diyl)bis(2-iodoethanone) peroxosolvate C13H20I2N2O5·0.5H2O2 (3), 1,1′-(9-hydroperoxy-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3,7-diyl)bis(2-bromoethanone) peroxosolvate C13H20Br2N2O5·H2O2 (4), and 1,1′-(9-hydroperoxy-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3,7-diyl)bis(2-chloroethanone) peroxosolvate C13H20Cl2N2O5·H2O2 (5). Compounds 2–5 were synthesized for the first time and their crystal structures were determined by single-crystal X-ray diffractometry (SCXRD). To the best of our knowledge, 3–5 are unprecedented crystalline hydrogen peroxide adducts of organic hydroperoxides (R-OOH). Short intermolecular contacts between halogen and hydroperoxo oxygen atoms were found in 1–3. The halogen bonding of C–I(Br) fragments with dioxygen species in compounds 1–3 as well as in the previously reported cocrystal of diacetone diperoxide with triodotrinitrobenzene (6) was identified through reduced density gradient analysis, Hirshfeld surface analysis, and Bader analysis of crystalline electron density. The interactions were quantified using the electron density topological properties acquired from the periodic DFT calculations and evaluated to lie in the range of 9–19 kJ mol−1. A distinctive spectral feature was revealed for this type of interaction, involving a red shift of the characteristic O–O stretching vibration by about 6 cm−1, which appeared in IR spectra as a narrow low-intensity band in the region 837–872 cm−1. [ABSTRACT FROM AUTHOR]

Published
2024
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9. Local-structure effects on 31P NMR chemical shift tensors in solid state.

Author

Chernyshov, Ivan Yu., Vener, Mikhail V., and Shenderovich, Ilya G.

Subjects
*CHEMICAL shift (Nuclear magnetic resonance), *DENSITY functional theory, *AMORPHOUS substances
Abstract

The effect of the local structure on the 31P NMR chemical shift tensor (CST) has been studied experimentally and simulated theoretically using the density functional theory gauge-independent-atomic-orbital approach. It has been shown that the dominating impact comes from a small number of noncovalent interactions between the phosphorus-containing group under question and the atoms of adjacent molecules. These interactions can be unambiguously identified using the Bader analysis of the electronic density. A robust and computationally effective approach designed to attribute a given experimental 31P CST to a certain local morphology has been elaborated. This approach can be useful in studies of surfaces, complex molecular systems, and amorphous materials. [ABSTRACT FROM AUTHOR]

Published
2019
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10. Comparison of Proton Acceptor and Proton Donor Properties of H2O and H2O2 in Organic Crystals of Drug-like Compounds: Peroxosolvates vs. Crystallohydrates

Author

Vener, Mikhail V., primary, Churakov, Andrei V., additional, Voronin, Alexander P., additional, Parashchuk, Olga D., additional, Artobolevskii, Sergei V., additional, Alatortsev, Oleg A., additional, Makhrov, Denis E., additional, Medvedev, Alexander G., additional, and Filarowski, Aleksander, additional

Published
2022
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21. Advanced continuum approaches for treating time correlation functions. The role of solute shape and solvent structure

Author

Parsos, Drew F., Vener, Mikhail V., and Basilevsky, Mikhail V.

Subjects
Coumarins -- Research, Benzophenone -- Research, Acetonitrile -- Research, Molecular structure -- Research, Chemicals, plastics and rubber industries
Abstract

Three dynamic continuum approaches for solvation were used to calculate the time correlation functions of the solvent relaxation of the coumarin-153 molecule and benzophenone anion in acetonitrile. The approaches are the local model with double molecular-shaped cavity, a new local model with a double-molecular shaped cavity and a nonlocal model with a spherical cavity. Results showed that both local models displayed oscillations in the shorter time region t < 1 ps. Moreover, the nonlocal dynamic theory was not able to suppress the oscillations.

Published
1999

30. A model proton-transfer system in the condensed phase: NH4+OOH-, a crystal with short intermolecular H-bonds.

Author

Churakov, Andrei V., Prikhodchenko, Petr V., Lev, Ovadia, Medvedev, Alexander G., Tripol'skaya, Tatiana A., and Vener, Mikhail V.

Subjects
AMMONIUM compounds, PROTON transfer reactions, CONDENSED matter, HYDROGEN bonding, MOLECULAR structure, MOLECULAR models, AMMONIUM ions, INTERMOLECULAR forces
Abstract

The crystal structure of NH4+OOH- is determined from single-crystal x-ray data obtained at 150 K. The crystal belongs to the space group P21/c and has four molecules in a unit cell. The structure consists of discrete NH4+ and OOH- ions. The OOH- ions are linked by short hydrogen bonds (2.533 Å) to form parallel infinite chains. The ammonium ions form links between these chains (the N...O distances vary from 2.714 to 2.855 Å) giving a three-dimensional network. The harmonic IR spectrum and H-bond energies are computed at the Perdew-Burke-Ernzerhof (PBE)/6-31G** level with periodic boundary conditions. A detailed analysis of the shared (bridging) protons' dynamics is obtained from the CPMD simulations at different temperatures. PBE functional with plane-wave basis set (110 Ry) is used. At 10 K the shared proton sits near the oxygen atom, only a few proton jumps along the chain are detected at 70 K while at 270 K numerous proton jumps exist in the trajectory. The local-minimum structure of the space group Cc is localized. It appears as a result of proton transfer along a chain. This process is endothermic (∼2 kJ/mol) and is described as P21/c↔2Cc. The computed IR spectrum at 10 K is close to the harmonic one, the numerous bands appear at 70 K while at 270 K it shows a very broad absorption band that covers frequencies from about 1000 to 3000 cm-1. The advantages of the NH4+OOH- crystal as a promising model for the experimental and DFT based molecular dynamics simulation studies of proton transfer along the chain are discussed. [ABSTRACT FROM AUTHOR]

Published
2010
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44. Peroxosolvates: Formation Criteria, H2O2 Hydrogen Bonding, and Isomorphism with the Corresponding Hydrates.

Author

Chernyshov, Ivan Yu., Vener, Mikhail V., Prikhodchenko, Petr V., Medvedev, Alexander G., Lev, Ovadia, and Churakov, Andrei V.

Subjects
*HYDRATES, *HYDROGEN bonding, *HYDROPHILIC compounds, *NONMETALS, *COMPLEX compounds
Abstract

The Cambridge Structural Database has been used to investigate the detailed environment of H2O2 molecules and hydrogen-bond patterns within "true" peroxosolvates in which the H2O2 molecules do not interact directly with the metal atoms. A study of 65 crystal structures and over 260 hydrogen bonds reveals that H2O2 always forms two H-bonds as proton donors and up to four H-bonds as a proton acceptor, but the latter can be absent altogether. The necessary features of peroxosolvate coformers are clarified. (1) Coformers should not participate in redox reactions with H2O2 and should not catalyze its decomposition. (2) Coformers should be Brønsted bases or exhibit amphoteric properties. The efficiency of the proposed criteria for peroxosolvate formation is illustrated by the synthesis and characterization of several new crystals. Conditions preventing the H2O2/H2O isomorphous substitution are essential for peroxosolvate stability: (1) Every H2O2 in the peroxosolvate has to participate in five or six hydrogen bonds. (2) The distance between the two proton acceptors forming H-bonds with the H2O2 molecule should be longer than the distance defined by the nature of the acceptor atoms. A study of 65 crystal structures and over 260 hydrogen bonds reveals that H2O2 always forms two H-bonds as proton donors and up to four H-bonds as a proton acceptor, but the latter can be absent altogether. [ABSTRACT FROM AUTHOR]

Published
2017
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48. Nitranilic acid hexahydrate, a novel benchmark system of the Zundel cation in an intrinsically asymmetric environment: spectroscopic features and hydrogen bond dynamics characterised by experimental and theoretical methods

Author

Molčanov, Krešimir, primary, Stare, Jernej, additional, Vener, Mikhail V., additional, Kojić-Prodić, Biserka, additional, Mali, Gregor, additional, Grdadolnik, Jože, additional, and Mohaček-Grošev, Vlasta, additional

Published
2014
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