chemicallytechFine Chemical TechnologiesТонкие химические технологии2410-65932686-7575MIREA – Russian Technological University (RTU MIREA).10.32362/2410-6593-2023-18-4-298-314chemicallytech-1987Research ArticleTHEORETICAL BASIS OF CHEMICAL TECHNOLOGYТЕОРЕТИЧЕСКИЕ ОСНОВЫ ХИМИЧЕСКОЙ ТЕХНОЛОГИИRegarding certain stages of the development of quantum chemistry in Russia: Experience from the Ya.K. Syrkin Department of Physical Chemistry of the M.V. Lomonosov Institute of Fine Chemical TechnologiesО некоторых этапах развития квантовой химии в России и на кафедре физической химии им. Я.К. Сыркина ИТХТ им. М.В. Ломоносоваhttps://orcid.org/0000-0002-5786-5297БоженкоК. В.BozhenkoK. V.

Боженко Константин Викторович, д.х.н., профессор, ведущий научный сотрудник

142432, Московская обл., г. Черноголовка, пр. академика Семёнова, д. 1

Scopus Author ID 57211719875, ResearcherID D-5219-2019

Konstantin V. Bozhenko, Dr. Sci. (Chem.), Professor, Leading Researcher

1, Akademika Semenova pr., Chernogolovka, Moscow oblast, 142432

Scopus Author ID 57211719875, ResearcherID D-5219-2019

bogenko@icp.ac.ruФедеральный исследовательский центр проблем химической физики и медицинской химии Российской академии наукРоссияFederal Research Center of Problems of Chemical Physics and Medical Chemistry, Russian Academy of SciencesRussian Federation202307102023184298314Copyright © Bozhenko K.V., 20232023Боженко К.В.Bozhenko K.V.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://www.finechem-mirea.ru/jour/article/view/1987Objectives

Objectives. To analyze the history of the development of quantum chemistry and software for quantum chemical calculations in Russia at the Ya.K. Syrkin Department of Physical Chemistry of the M.V. Lomonosov Institute of Fine Chemical Technologies of RTU MIREA.

Results

Results. This work presents a historical overview of the development of quantum chemistry at the Ya.K. Syrkin Department of Physical Chemistry from Academician Ya.K. Syrkin to Professor V.R. Flid. It provides a summary of the work with the participation of the author in 1980s–1990s. Quantum-chemical models used to describe some of the intercalation reactions in a bond are considered in comparison with the well-known Woodward–Hoffman and Fukui approaches. The work outlines fundamentals of studies on the design of bifunctional compounds.

Conclusions

Conclusions. The physical significance of the exchange interaction constant is given a visual meaning: it establishes the change in spin density on the metals forming complexes of the type in question when passing from isolated cations in the composition of the complexes. The work provides recommendations to synthetic chemists regarding the selection of components in the synthesis of magnetic sublattices of bifunctional materials. It also examines the high level of scientific research carried out at the Ya.K. Syrkin Department of Physical Chemistry and its relevance to the world science level. 

Цели

Цели. Проанализировать историю развития квантовой химии и программного обеспечения для квантово-химических расчетов в России и на кафедре физической химии им. Я.К. Сыркина Института тонких химических технологий (ИТХТ) им. М.В. Ломоносова РТУ МИРЭА.

Результаты

Результаты. Представлен исторический очерк развития квантовой химии в ИТХТ на кафедре физической химии им. Я.К. Сыркина от самого академика Я.К. Сыркина до профессора В.Р. Флида. Обобщены данные работ с участием автора, проводимые им на кафедре физической химии им. Я.К. Сыркина в 80-е и в начале 90-х годов ХХ века. Рассмотрены квантово-химические модели для описания некоторых реакций внедрения в связь в сопоставлении с известными подходами Вудворда–Гоффмана и Фукуи. Изложены основы работ по дизайну бифункциональных соединений.

Выводы

Выводы. Получено наглядное значение физического смысла константы обменного взаимодействия – она определяет изменение спиновой плотности на металлах, образующих комплексы рассмотренного типа, при переходе от изолированных катионов к ним же в составе комплексов. Даны рекомендации химикам-синтетикам по подбору компонент при проведении синтеза магнитных подрешеток бифункциональных материалов. Продемонстрирован высокий уровень научных исследований, выполняемых в ИТХТ на кафедре физической химии им. Я.К. Сыркина и их соответствие мировому уровню науки.

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The authors declare that there are no conflicts of interest present.