Search Results - "Safonova, Lyubov P"

Ab Initio Study of Structural Features and H‑Bonding in Alkylammonium-Based Protic Ionic Liquids by Fedorova, Irina V, Krestyaninov, Michael A, Safonova, Lyubov P

“…The structural and energetic characteristics of protic ionic liquids (PILs) based on ethyl-, diethyl-, or triethylammonium cations with anions of phosphorus,…”
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Ab Initio Investigation of the Interionic Interactions in Triethylammonium-Based Protic Ionic Liquids: The Role of Anions in the Formation of Ion Pair and Hydrogen Bonded Structure by Fedorova, Irina V, Safonova, Lyubov P

“…The results of structural analysis and cation–anion interactions of 10 ion pairs and their relevance for the physicochemical properties of…”
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Ion Pair Structures and Hydrogen Bonding in RnNH4-n Alkylammonium Ionic Liquids with Hydrogen Sulfate and Mesylate Anions by DFT Computations by Fedorova, Irina V, Safonova, Lyubov P

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The Nature of the Interactions in Triethanolammonium-Based Ionic Liquids. A Quantum Chemical Study by Fedorova, Irina V, Safonova, Lyubov P

“…Structural features and interionic interactions play a crucial role in determining the overall stability of ionic liquids and their physicochemical properties…”
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Proton transfer between sulfonic acids and various propylamines by density functional theory calculations by Fedorova, Irina V., Safonova, Lyubov P.

“…Context Proton transfer in acid–base systems is not well understood. Some acid–base reactions do not proceed to the extent that is expected from the difference…”
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Influence of Cation Size on the Structural Features and Interactions in Tertiary Alkylammonium Trifluoroacetates: A Density Functional Theory Investigation by Fedorova, Irina V, Safonova, Lyubov P

“…We present the results of electronic structure calculations based on density functional theory (DFT) in order to investigate the reactions of the interaction…”
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Quantum Chemical Modeling of the Structure and H Bonding in Triethanolammonium-Based Protic Ionic Liquids with Sulfonic Acids by Fedorova, Irina V, Safonova, Lyubov P

“…The results of electronic structure calculations based on density functional theory (DFT) for protic ionic liquids (PILs) consisting of triethanolammonium…”
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Ion Pair Structures and Hydrogen Bonding in R n NH 4- n Alkylammonium Ionic Liquids with Hydrogen Sulfate and Mesylate Anions by DFT Computations by Fedorova, Irina V, Safonova, Lyubov P

“…Density function theory calculations are employed to study the interaction of amines bearing different numbers of alkyl substituents of different sizes on the…”
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Volumetric Properties of Protic Ionic Liquids Based on Alkylammonium Cations at T = (293.15–353.15) K and Atmospheric Pressure by Makarov, Dmitriy M, Safonova, Lyubov P

“…In this work, we measured the densities of 20 protic ionic liquids (PILs) based on four different cations: diethylammonium, triethylammonium,…”
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Structure of ethylammonium hydrogen sulfate protic ionic liquid through DFT calculations and MD simulations: the role of hydrogen bonds by Fedorova, Irina V., Krestyaninov, Mikhail A., Safonova, Lyubov P.

“…Understanding how structure and interactions between ions affect physicochemical properties is of great importance for the rational design, synthesis, and…”
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Comparisons of NH…O and OH…O hydrogen bonds in various ethanolammonium–based protic ionic liquids by Fedorova, Irina V., Safonova, Lyubov P.

“…The effect of a number of terminal OH groups in tertiary ammonium cations (triethanolammonium, ethyldiethanolammonium, diethylethanolammonium, and…”
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Combined computational and experimental studies of tripropylammonium 2-sulfobenzoate protic ionic liquid by Fedorova, Irina V., Shmukler, Liudmila E., Fadeeva, Yuliya A., Gruzdev, Matvey S., Krestyaninov, Michail A., Safonova, Lyubov P.

“…We present the results of experimental and computational studies of the physicochemical properties and structure of a newly synthesized tripropylammonium…”
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Structural characterization of H3PO3 and H3PO4 acids solutions in DMF: Spectral analysis and CPMD simulation by Fadeeva, Yuliya A., Fedorova, Irina V., Krestyaninov, Mikhail A., Safonova, Lyubov P.

“…The paper presents the results of new attenuated total reflectance infrared (ATR-IR) spectroscopic studies and Car-Parrinello molecular dynamics (CPMD)…”
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Densities, Viscosities, and Conductivities of Phosphonic Acid Solutions in N,N‑Dimethylformamide and Water by Fadeeva, Yuliya A, Shmukler, Liudmila E, Safonova, Lyubov P

“…The viscosities, specific conductivities, and densities of phosphonic acid solutions in N,N-dimethylformamide and water have been measured at temperatures from…”
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Ab initio study of hydrogen bonding in the H3PO2 dimer and H3PO2–DMF complex by Fedorova, Irina V., Safonova, Lyubov P.

“…The molecular structures and H-bonding interactions in the phosphinic acid dimer and the complex of phosphinic acid with N , N -dimethylformamide (DMF) were…”
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Proton transfer in the molecular complexes of phosphorus acids with DMSO by Fedorova, Irina V., Safonova, Lyubov P.

“…Proton transfer processes in various H-bonded complexes of phosphoric (H 3 PO 4 ), phosphorous (H 3 PO 3 ) and methylphosphonic (H 2 MePO 3 ) acids with…”
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Computer simulation study of the intermolecular structure of phosphoric acid–N,N-dimethylformamide mixtures by Fedorova, Irina V., Kiselev, Michael G., Safonova, Lyubov P.

“…The structures and energies of the complexes (H 3 PO 4 ) 2 , H 3 PO 4 –DMF, and (H 3 PO 4 ) 2 –DMF were analyzed at the B3LYP level of approximation. It was…”
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Dissociation Constant of Acetic Acid in (N,N-Dimethylformamide + Water) Mixtures at the Temperature 298.15 K by Fadeeva, Yuliya A., Safonova, Lyubov P.

“…In the present work the thermodynamic dissociation constants of acetic acid were determined in (N,N-dimethylformamide (DMF) + water) mixtures over the DMF mole…”
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Viscosities, Refractive Indexes, and Conductivities of Phosphoric Acid in N,N-Dimethylformamide + Water Mixtures by Safonova, Lyubov P, Pryahin, Alexander A, Fadeeva, Julia A, Shmukler, Ludmila E

“…The viscosities at T = (298.15 to 338.15 K), refractive indexes, and specific conductivities of phosphoric acid in N,N-dimethylformamide + water mixtures at T…”
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Volumetric properties of ammonium-based salts in N,N-Dimethylformamide over the temperature range 298.15 K to 348.15 K by Makarov, Dmitriy M., Safonova, Lyubov P.

“…•Densities of ammonium-based salts in N,N-Dimethylformamide were measured at T = 298.15–348.15 K.•Apparent molar volume of salts as solute were…”
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