Ананьев Иван Вячеславович
Базовая кафедра элементоорганической химии Института элементоорганических соединений им. А.Н. Несмеянова РАН
Профессиональные интересы
Должности
- Профессор — Базовая кафедра элементоорганической химии Института элементоорганических соединений им. А.Н. Несмеянова РАН
Био
- · Начал работать в НИУ ВШЭ в 2019 году.
- · Научно-педагогический стаж: 14 лет.
Образование
- 2024 · Доктор физико-математических наук
- 2013 · Кандидат наук
- 2010 · Специалитет: Российский химико-технологический университет им. Д.И. Менделеева, специальность «Химия», квалификация «Химик»
Опыт работы
- · 2022 - н.в.: Институт общей и неорганической химии РАН им. Н.С. Курнакова:
- · ведущий научный сотрудник, заведующий лабораторией
- · 2010 - н.в.: Институт элементоорганических соединений им. А.Н. Несмеянова:
- · старший научный сотрудник
Награды и поощрения
- · Надбавка за публикацию в журнале из Списка А (и приравненном к нему научном издании) (2025–2026, 2024–2025, 2023–2024)
- · Надбавка за публикацию в международном рецензируемом научном издании (2022–2023, 2021–2022, 2019–2021)
- · Лучший преподаватель — 2020–2023
Гранты и проекты
- — · на соискание учёной степени кандидата наук
Идентификаторы исследователя
- ORCID:
0000-0001-6867-7534 - ResearcherID:
M-1918-2015 - SPIN РИНЦ:
3476-2887 - Google Scholar: https://scholar.google.com/citations?user=Ey7Zm-EAAAAJ&hl=ru
- Scopus AuthorID:
6508039780
Публикации (51)
Impact of regiochemistry in energetic materials science: a case of (nitratomethyl-1,2,3-triazolyl)furazans
2023 · ARTICLE · en
The preparation of multipurpose high-energy materials for space technologies remains a challenging task and such materials usually require special precautions and fine tunability of their functional properties. To unveil new opportunities en route to high-performance energetic materials, novel potential melt-castable explosives and energetic plasticizers incorporating a (1,2,3-triazolyl)furazan scaffold enriched with nitro and nitratomethyl explosophoric functionalities were synthesized. The successful implementation of the regiodivergent approach enabled the preparation of regioisomeric (nitratomethyltriazolyl)furazans that possessed significantly different physicochemical properties classifying the target materials as melt-castable substances or energetic plasticizers. Hirshfeld surface calculations supported by energy framework plots were also performed to better understand the relationship between the molecular structure and sensitivity. All the prepared (1,2,3-triazolyl)furazans show high nitrogen-oxygen contents (76-77%), good experimental densities (up to 1.72 g cm(-3)) and high positive enthalpies of formation (180-318 kJ mol(-1)) resulting in good detonation performances (D = 7.1-8.0 km s(-1); P = 21-29 GPa). Overall, this work unveils novel strategies for the construction of balanced energetic melt-castable substances or plasticizers for various applications.
On the relationship between the strength of bonding between topological atoms and the exchange-correlation energy
2023 · ARTICLE · en
The titled relationship is considered in this paper in terms of the (de)localization phenomenon and its emanation in the positional coordinate space. The similarity between the strength of bonding of a topological atom (in the sense of the population of the corresponding atomic surface) and the delocalization index is discussed. Based on the hypervirial theorem, a scalar one-particle field is suggested to visualize the consequences of (de)localization for the formation of bonding.
Concerning virial-based estimations of strength of bonding intermolecular interactions in molecular crystals and supramolecular complexes
2023 · ARTICLE · en
It is shown that the electronic virial-based correlation should be used to estimate bonding contributions to the rigidity of molecular vibrations in crystals.
Electron density-based protocol to recover the interacting quantum atoms components of intermolecular binding energy
2023 · ARTICLE · en
A new approach for obtaining interacting quantum atoms-defined components of binding energy of intermolecular interactions, which bypasses the use of standard six-dimensional integrals and two-particle reduced density matrix (2-RDM) reconstruction, is proposed. To examine this approach, three datasets calculated within the density functional theory framework using the def2-TZVP basis have been explored. The first two, containing 53 weakly bound bimolecular associates and 13 molecular clusters taken from the crystal, were used in protocol refinement, and the third one containing other 20 bimolecular and three cluster systems served as a validation reference. In addition, to verify the performance of the proposed approach on an exact 2-RDM, calculations within the coupled cluster formalism were performed for part of the first set systems using the cc-pVTZ basis set. The process of optimization of the proposed parametric model is considered, and the role of various energy contributions in the formation of non-covalent interactions is discussed with regard to the obtained trends.
Linear furoxan assemblies incorporating nitrobifuroxan scaffold: En route to new high-performance energetic materials
2023 · ARTICLE · en
Energetic materials science is undergoing a global renaissance aiming to reach an ideal combination between reliable synthetic strategies, high performance and acceptable molecular stabilities. In this work, design and synthesis of novel energetic non-hydrogen furoxan assemblies has been successfully realized. Fine tunability of molecular composition in a series of furoxan-based materials was achieved by the variation of a number of heterocyclic rings and employing N-oxide regioisomerism strategy. Using this approach, advanced energetic regioisomeric azo-bridged bifuroxan assemblies 6 and 7 as well as 3,4′-dinitro-3′,4-bifuroxan 8 with the excellent overall performance were synthesized. Calculations of Hirshfeld surfaces and molecular electrostatic potentials were conducted to better understand the relationship between the molecular structure and mechanical sensitivity in the synthesized series of energetic materials. It was found, that the supramolecular aggregation of 3,4′-dinitro-3′,4-bifuroxan 8 molecules in crystal is more anisotropic that is commonly believed to be more favorable pattern for the low sensitive substances. All target materials have high densities (1.88–1.95 g cm−3), acceptable thermal stabilities (up to 165 °C), high enthalpies of formation (1.6–2.4 kJ g−1) and positive oxygen balance to CO (up to + 25%). As a result, these compounds exhibit high detonation velocities (9.1–9.5 km s−1), excellent heats of explosion (6.6–7.2 kJ g−1) and combustion performance (Isp = 269–281 s). Therefore, these furoxan-based advanced energetic materials unveil new opportunities i
Regioselective Synthesis of NO-Donor (4-Nitro-1, 2, 3-triazolyl) furoxans via Eliminative Azide–Olefin Cycloaddition
2023 · ARTICLE · en
A facile and efficient method for the regioselective [3 + 2] cycloaddition of 4-azidofuroxans to 1-dimethylamino-2-nitroethylene under p-TSA catalysis affording (4-nitro-1,2,3-triazolyl)furoxans was developed. This transformation is believed to proceed via eliminative azide–olefin cycloaddition resulting in its complete regioselectivity. The developed protocol has a broad substrate scope and enables a straightforward assembly of the 4-nitro-1,2,3-triazole motif. Moreover, synthesized (4-nitro-1,2,3-triazolyl)furoxans were found to be capable of NO release in a broad range of concentrations, thus providing a novel platform for future drug design and related biomedical applications of heterocyclic NO donors.
Синтез и особенности молекулярного и кристаллического строения кластера Cp4Ru4(µ3-CO)4
2023 · ARTICLE · ru
При получении рутениевого димера [Ru(CO)2Cp]2 в термической реакции циклопентадиена с Ru3(CO)12 как минорный продукт получен тетраядерный кластер [Ru(μ3-CO)Cp]4 (I). Для кластера I проведены спектральные (ЯМР 13С и 1H, ИК) и структурные исследования. Кристаллизацией I в разных условиях получены два типа темно-вишневых кристаллов, самого кластера Iа и его тетрагидрата Iб, строение которых установлено методом РСА (CCDC № 2241197 и 2241199 соответственно). На основании сравнительного анализа кластерной геометрии показано, что искажение каркаса Ru4(CO)4 в I от идеальной Td симметрии в структуре чистого соединения определяется анизотропией межмолекулярных контактов в кристалле. Особенности химического связывания в кластере [Ru(μ3-CO)Cp]4 и его железосодержащем аналоге изучены по данным DFT-расчетов с привлечением топологического анализа электронной плотности для сопоставления энергетических характеристик и эффективных силовых постоянных связывающих взаимодействий. Продемонстрирована необходимость использования критериев упругих деформаций межатомных взаимодействий (силовых постоянных) для корректного описания структурно-химических явлений, таких как структурная нежесткость каркаса кластеров переходных металлов.
B-carboranyl methyl thioether ligands in coordination with the W(CO)5 fragment
2023 · ARTICLE · en
Complexation of B-closo- and nido-carboranyl methyl thioethers with the pentacarbonyltungsten fragment was studied. An unusual instability of the nido-derivative is detected and rationalized by means of the quantum chemical calculations followed by the topological analysis of electron density and the Interacting Quantum Atoms analysis. The structure of {(CO)5W[9-MeS-1,2-C2B10H11-κ1-S(1)]} was determined by single crystal X-ray diffraction.
Expanding the Limits of Organic Energetic Materials: High-Performance Alliance of 1,3,4-Thiadiazole and Furazan Scaffolds
2023 · ARTICLE · en
A majority of known and newly synthesized energetic materials comprise polynitrogen or nitrogen–oxygen heterocycles with various explosophores. However, available structural combinations of these organic scaffolds are finite and are about to reach their limits. Herein, we present the design and synthesis of a series of sulfur-containing polyazole structures comprising 1,3,4-thiadiazole and furazan rings linked by C–C bonds and enriched with energetic nitro and azo functionalities. In terms of detonation performance, all synthesized 1,3,4-thiadiazole-furazan assemblies (D = 7.7–7.9 km s–1; P = 26–28 GPa) lie between the powerful explosive TATB (D = 8.0 km s–1; P = 31 GPa) and melt-cast material TNT (D = 6.9 km s–1; P = 23 GPa). In the synthesized series, azo-bridged derivative 5 seems to be most practically interesting, as it combines a relatively high energetic performance (D = 7.9 km s–1; P = 28 GPa), a very high thermal stability (271 °C), and insensitivity to friction. By these functional properties, 5 outperforms the benchmark heat-resistant explosive hexanitrostilbene (HNS). To the best of our knowledge, this is the first example of an energetic alliance of furazan and 1,3,4-thiadiazole scaffolds and a rare case of sulfur-containing high-energy materials, which can certainly be considered as an evolutionary step in energetic materials science.
Tandem acid-promoted intramolecular azide-hydrazone electrocyclization/hydrolysis approach for the synthesis of N-aminotetrazoles
2022 · ARTICLE · en
No aminating reagents are required. Abstract A general method for the synthesis of a series of previously unknown N-(heteroaryl)- and N-(aryl)aminotetrazoles through the tandem electrocyclization/hydrolysis of azidohydrazones was accomplished. The described protocol was suitable for a wide array of the target N-substituted aminotetrazoles which were prepared in good to high yields under smooth reaction conditions. Importantly, the presented approach is considered as a direct route to 1,2,5-oxadiazole-substituted aminotetrazole derivatives in good and high yields and may be realized on a gram scale. Therefore, facile synthesis of N-(heteroaryl)- and N-(aryl)aminotetrazoles unveils novel opportunities to study application prospectives of these compounds as functional materials or drug candidates.
Курсы (3)
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Теоретическая неорганическая химия и химия элементов · 2 раза
2023/2024, 2022/2023 · Бакалавриат · рус
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Квантовая химия
2022/2023 · Бакалавриат · рус
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Теоретическая неорганическая химия
2021/2022 · Бакалавриат · рус