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)
Exploring the Anticancer Potential of NO-Donor Oxadiazole Assemblies Against Malignant Pleural Mesothelioma
2025 · ARTICLE · en
Nitric oxide (NO) has been linked to the pathogenesis of asbestos-related pleural diseases, including an extremely aggressive cancer called malignant pleural mesothelioma (MPM). Given that MPM cells are characterized by a higher expression of NO synthases and elevated NO production relative to normal cells, the use of NO-donor compounds could potentially saturate the cancerous cells with NO, triggering their death. Methods: We developed a novel class of NO prodrugs by merging two NO-releasing components, 1,2,5-oxadiazole 2-oxides (furoxans) and 1,2,4-oxadiazoles, and studied their NO-releasing characteristics in a time-dependent manner using the Griess assay. The cytotoxicity against two human MPM cell lines and non-cancerous lung fibroblasts was evaluated using a colorimetric MTT assay. Results: All compounds exhibited excellent NO-donating properties, surpassing the capacity of two reference NO donor compounds, 3-carbamoyl-4-(hydroxymethyl)furoxan (CAS-1609) and 4-ethoxy-3-phenylsulphonylfuroxan (CHF-2363), by at least 1.5–3 times. All oxadiazole hybrids demonstrated high cytotoxicity against MPM cell lines in a low micromolar range, comparable or higher than the cytotoxicity of the standard-of-care drug cisplatin. Conclusions: Notably, the novel compounds displayed a markedly greater selectivity towards cancerous cells than cisplatin when compared with non-cancerous lung fibroblasts, aligning with the intended design.
Metal coordination-driven photochromism in Schiff bases incorporating 1,2,4-triazole and hydroxyphenyl moieties
2025 · ARTICLE · en
Solid-state photochromism is often suppressed in organic crystals by packing constraints. Herein, we report the coordination-driven activation of pronounced photochromism in a series of zinc(II) complexes with N-substituted 4-amino-1,2,4-triazole ligands. X-ray crystallography shows that coordination to Zn(II) disrupts the ligands' inherent intermolecular hydrogen bonds, locking them into a conformation favorable for excited-state intramolecular proton transfer (ESIPT). Diffuse reflectance spectroscopy confirmed UV-induced photochromism in four of the five synthesized complexes. A quantitative energy analysis of intermolecular interactions, combining Hirshfeld surface analysis and QTAIM, identified π–π stacking as the key modulator: the only non-photochromic complex in the series served as a key example, exhibiting the strongest stacking interactions. We conclude that metal coordination provides the structural prerequisite for ESIPT, while the specific supramolecular packing, particularly the strength of π–π stacking, ultimately gates the photochromic response. This work illustrates the potential of metal coordination as a tool for engineering photochromic behavior in crystalline materials.
Critical assessment of QTAIM descriptors of intermolecular interactions at the promolecular level
2025 · ARTICLE · en
Intermolecular interactions play a pivotal role in chemical processes such as catalysis, crystal formation, and drug-protein complexation. The Quantum Theory of Atoms in Molecules (QTAIM) provides a robust framework for analyzing these inter actions through topological descriptors of electron density. However, the computational cost of obtaining accurate electron density distributions for large systems remains a challenge. This study critically evaluates the promolecular approximation (Independent Atom Model, IAM) as a cost-effective alternative for QTAIM analysis, focusing on its ability to describe various non-covalent interactions, including hydrogen bonds, halogen bonds, π…π stacking, and dispersion interactions. By comparing promolecular and density functional theory (DFT) results across diverse molecular systems, we demonstrate that the IAM model reliably reproduces trends in QTAIM descriptors, particularly for weaker and medium-strength interac tions. However, in the case of some types of non-directional interactions, the molecular graph is often incorrectly predicted. Furthermore, we propose a semi-quantitative model to estimate intermolecular binding energies using promolecular-derived descriptors, showcasing the potential of IAM for large-scale applications in supramolecular chemistry and materials science
On the Issue of Biological Activity of Cobalt bis(dicarbollide) Derivatives: Conformation of the [8-EtO-8’-I-3,3’-Co(1,2-C2B9H10)2]− Anion
2025 · ARTICLE · en
The conformational mobility of the [8-EtO-8’-I-3,3’-Co(1,2-C2B9H10)2]− anion, which has been chosen as a model compound for many potential drugs based on cobalt bis(dicarbollide), was studied by 1H NMR spectroscopy, single crystal X-ray diffraction and quantum chemical calculations. According to the results of quantum chemical calculations, the most favourable conformation for [8-EtO-8’-I-3,3’-Co(1,2-C2B9H10)2]− is the transoid conformation, which is stabilized by one pair of CH···I and one pair of CH···O(Et) intramolecular hydrogen bonds between the dicarbollide ligands. However, the difference in energy between the transoid and gauche conformations is rather small, while the cisoid conformation is energetically extremely unfavorable. The transoid conformation of the anion was found in the crystal structure of (Bu4N)[8-EtO-8’-I-3,3’-Co(1,2-C2B9H10)2], while the 1H NMR spectroscopy data suggest the presence of an equilibrium between the transoid and gauche conformations in solution. Both the transoid and gauche conformations of the anion have a low dipole moment, which is characteristic of most low molecular weight drugs. This may explain the ease of penetration of molecules containing this fragment through biological membranes and their observed increased biological activity.
КВАНТОВО-ХИМИЧЕСКОЕ МОДЕЛИРОВАНИЕ МЕХАНИЗМА ЭКСТРАКЦИИ Fe(III) ИЗ СОЛЯНОКИСЛОГО ВОДНОГО РАСТВОРА ЭВТЕКТИЧЕСКИМИ РАСТВОРИТЕЛЯМИ НА ОСНОВЕ 1-ОКТАНОЛА
2025 · ARTICLE · ru
Проведено квантово-химическое моделирование механизма экстракции Fe(III) из солянокислого раствора с использованием гидрофобных эвтектических растворителей на основе 1-октанола. Установлено, что путь реакции существенно различается в зависимости от того, является ли инертный компонент донором или акцептором водородной связи в димере с октанолом. На основе оценки прочности водородных связей показано, что более слабое взаимодействие между компонентами упрощает протекание процесса экстракции по предложенному механизму. Кроме того, согласно результатам моделирования Борн-Оппенгеймеровской молекулярной динамики, межмолекулярные взаимодействия между компонентами оказывают влияние в том числе на макрокинетику процесса: сильное взаимодействие инертного компонента с октанолом приводит к расширенной агрегации в органической фазе.
On the Issue of Biological Activity of Cobalt bis(dicarbollide) Derivatives: Conformation of the [8-EtO-8’-I-3,3’-Co(1,2-C2B9H10)2]− Anion
2025 · ARTICLE · en
The conformational mobility of the [8-EtO-8’-I-3,3’-Co(1,2-C2B9H10)2]− anion, which has been chosen as a model compound for many potential drugs based on cobalt bis(dicarbollide), was studied by 1H NMR spectroscopy, single crystal X-ray diffraction and quantum chemical calculations. According to the results of quantum chemical calculations, the most favourable conformation for [8-EtO-8’-I-3,3’-Co(1,2-C2B9H10)2]− is the transoid conformation, which is stabilized by one pair of CH···I and one pair of CH···O(Et) intramolecular hydrogen bonds between the dicarbollide ligands. However, the difference in energy between the transoid and gauche conformations is rather small, while the cisoid conformation is energetically extremely unfavorable. The transoid conformation of the anion was found in the crystal structure of (Bu4N)[8-EtO-8’-I-3,3’-Co(1,2-C2B9H10)2], while the 1H NMR spectroscopy data suggest the presence of an equilibrium between the transoid and gauche conformations in solution. Both the transoid and gauche conformations of the anion have a low dipole moment, which is characteristic of most low molecular weight drugs. This may explain the ease of penetration of molecules containing this fragment through biological membranes and their observed increased biological activity.
First Alliance of Pyrazole and Furoxan Leading to High-Performance Energetic Materials
2024 · ARTICLE · en
Nitrogen heterocyclic scaffolds retain their leading position as valuable building blocks in material science, particularly for the design of small-molecule energetic materials. However, the search for more balanced combinations of directly linked heterocyclic cores is far from being exhausted and aims to reach ideally balanced high-energy substances. Herein, we present the synthetic route to novel pyrazole-furoxan framework enriched with nitro groups and demonstrate a promising set of properties, viz., good thermal stability, acceptable mechanical sensitivity, and high detonation performance. In-depth crystal analysis showed that the isomers having lower-impact sensitivity values in both types of regioisomeric pairs are those with the exocyclic furoxan oxygen atom being closer to the pyrazole ring. Owing to the favorable combination of high crystal densities (1.83–1.93 g cm–3), positive oxygen balance to CO (up to +13.9%), and high enthalpies of formation (322–435 kJ mol–1), the synthesized compounds show high calculated detonation velocities (8.4–9.1 km s–1) and excellent metal accelerating abilities. The incorporation of the 3-nitrofuroxan moiety increases the thermal stability (by ca. 20 °C) and decreases the mechanical sensitivity of target hybrid materials in both types of regioisomeric pairs. Simultaneously, the detonation performance of 3-nitrofuroxans is almost identical to that of 4-nitrofuroxans, highlighting the potential of the regioisomeric tunability in the future design of energetic materials.
New energetic 1, 2, 4‐triazole‐nitrofuroxan hybrids
2024 · ARTICLE · en
New promising energetic materials comprised of 1,2,4‐triazole and furoxan rings and bearing explosophoric nitro group were rationally designed and synthesized. All newly prepared compounds were thoroughly characterized and their physicochemical properties were estimated. In the newly synthesized series, (1,2,4‐triazolyl)furoxan 4 is completely insensitive to impact and friction and possesses good detonation performance (D = 8.4 km s−1; P = 33 GPa) enabling its further exploration as a promising high‐energy material.
Energetic Methylene-Bridged Furoxan-Triazole/Tetrazole Hybrids
2024 · ARTICLE · en
Design and synthesis of new energetic materials retains its urgency in chemistry and materials science. Herein, rational construction and regioselective synthesis of a series of energetic compounds comprising of a methylene-bridged combination of 1,2,5-oxadiazole and nitrogen-rich azoles (1,2,4-triazole and tetrazole) enriched with additional explosophoric functionalities (nitro and azo moieties) is presented. All target materials were thoroughly characterized using IR and multinuclear NMR (1H, 13C, 14N, 15N) NMR spectroscopy, high-resolution mass spectrometry, X-ray diffraction, and differential scanning calorimetry. All synthesized energetic substances showed good thermal stability (up to 239 °C) and low mechanical sensitivity, while their performance reached or exceeded the level of TNT.
Design of Eutectic Solvents with Specified Extraction Properties Based on Intermolecular Interaction Energy
2024 · ARTICLE · en
A new approach to managing the extraction properties of eutectic solvents based on aliphatic alcohols is proposed. Aliphatic alcohols, when functioning as hydrogen bond donors within a eutectic solvent, significantly enhance the solvent’s efficiency in extracting metal ions. Conversely, when the alcohol acts as a hydrogen bond acceptor, its extraction properties diminish. Molecular modelling reveals that the extraction efficiency of these alcohols is directly proportional to the intermolecular interaction energy between the components of the eutectic solvent.
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