S. G. Kozlova

The Paramagnetic Properties of Breathing Metal–Organic Frameworks: Theoretical Models for Paddle‐Wheel Secondary Building Units of Cobalt, Nickel, and Copper

Maxim R. Ryzhikov, S. G. Kozlova

ABSTRACT The metal–organic frameworks (MOFs) that contain paramagnetic metal cations at their secondary building units (SBUs) have potential applications in magnetic materials for single molecule magnets, molecular spintronics, and quantum computing. The quantum chemical investigations were carried out on the systems M2(O2CH)4 …

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Molecular Orbital Analysis of Electron Transport Through Octahedral Molybdenum Chalcogenide Clusters

Maxim R. Ryzhikov, S. G. Kozlova

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Crystal and Electronic Structures of a Chain Vanadium Selenoiodide [V3Se12I2]I3·1/4I2

Rinat R. Galiev, Vladislav Yu. Komarov, S. G. Kozlova, S. B. Artemkina et autres

A crystal of the [V3Se12I2]I3·1/4I2 vanadium selenoiodide is prepared by a reaction of vanadium, selenium, and iodine at 240 °C. According to the single-crystal XRD data (P21/c space group, a = 19.1162(7) Å, b = 13.6844(5) Å, c = 18.1423(6) Å, β …

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Estimating Strength of Cu–O Bonds in Cu(II) β-Diketonates from Electron Density Topology

R. E. Afaunov, Irina Valerievna Mirzaeva, S. G. Kozlova

Abstract Copper(II) β-diketonates are popular MOCVD precursors for production of copper and copper-containing coatings. For further development and targeted design of new precursors of this type it would be very useful to have a tool for fast indirect estimation of the energy …

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Theoretical prediction of disulfide defects (S22−) in molybdenum disulfide monolayers

Maxim R. Ryzhikov, S. G. Kozlova

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КРИСТАЛЛИЧЕСКАЯ И ЭЛЕКТРОННАЯ СТРУКТУРА ЦЕПОЧЕЧНОГО СЕЛЕНОИОДИДА ВАНАДИЯ [V3Se12I2]I3·1/4I2

Р.Р. Галиев, В.Ю. Комаров, S. G. Kozlova, С.Б. Артемкина et autres

В реакции ванадия, селена и иода при 240°С получен кристалл селеноиодида ванадия [V3Se12I2]I3·1/4I2. По данным монокристального рентгеноструктурного анализа (пр.гр. P21/c, a = 19.1162(7) Å, b = 13.6844(5) Å, c = 18.1423(6) Å, β = 90.663(2)°, V = 4745.6(3) Å3, T = 150 …

Low temperature atomic layer deposition of boron nitride using the in situ decomposition of ammonium carbamate

Ana Álvarez-Yenes, Victor O. Koroteev, Maxim R. Ryzhikov, Maxim Ilyn et autres

Here, we report on a new atomic layer deposition (ALD) process for the growth of amorphous boron nitride thin films at low temperatures (100-275 °C) using carbamic acid, a highly reactive intermediate species found in the decomposition of ammonium carbamate, as the …

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Extended chains in vanadium O-centered complex [V 4 OSe 8 I 5 ] ∞ : synthesis and structure

Rinat R. Galiev, Vladislav Yu. Komarov, Maxim R. Ryzhikov, S. G. Kozlova et autres

O-centered tetranuclear vanadium selenoiodide [V 4 OSe 8 I 5 ] ∞ (1) was synthesized from the elements with the addition of a drop of water. It can also be assembled from the molecular complexes.

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Spin crossover in new iron(ii) complexes with 2,6-bis(1H-imidazol-2-yl)-4-methoxypyridine

O.G. Shakirova, Irina A. Os’kina, Evgenii V. Korotaev, S. A. Petrov et autres

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Relationship Between the Metallicity Index and Other Topological Characteristics of Chemical Bonding

R. E. Afaunov, Irina Valerievna Mirzaeva, S. G. Kozlova

Expressions are derived for the relationship between the metallicity index m with the ratio of the absolute value of the potential electron energy density (V) to the kinetic energy density (G) at the bond critical point (BCP) using the quantum theory of …

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Crystal Structure, Microhardness and Thermal Expansion of Ternary TaIr2B2 Boride

Victor V. Lozanov, A. V. Utkin, Gleb Letyagin, Galina V Romanenko et autres

The ternary TaIr2B2 boride was prepared by the reaction between iridium and TaB2 powders. It was shown that a choice in favor of any crystal structure of TaIr2B2 boride using only X-ray powder diffraction analysis and single-crystal XRD is rather difficult to …

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Crystal structure, microhardness and thermal expansion of ternary TaIr2B2 boride

Victor V. Lozanov, A. V. Utkin, Gleb Letyagin, Galina V Romanenko et autres

The ternary TaIr2B2 boride was prepared by the reaction between iridium and TaB2 powders. It was shown that a choice in favor of any crystal structure of TaIr2B2 boride using only X-ray powder diffraction analysis and single-crystal XRD is rather difficult to …