Extending MEDT · Extending the Molecular Electron Density Theory
„Хоризонт 2020“ — Действия „Мария Склодовска-Кюри“
- Период
- 2019-06-17 → 2022-06-16
- Финансиране от ЕС
- 232 498 €
- Участници
- 2
- Схема
- MSCA-IF-GF
Линиите свързват координатора с партньорите.
Накратко на български
Молекулярната теория на електронната плътност (MEDT) анализира химичните реакции чрез промените в разпределението на електроните. Това помага за преразглеждане на традиционните методи в органичната химия и подобрява точността при предсказването на химичната реактивност.
Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.
Резултати накратко
Extending the Molecular Electron Density Theory
The central idea of Molecular Electron Density Theory (MEDT) is that chemical reactions can be classified, understood, and predicted by directly studying changes in electron density. However, even though physical/computational chemists have repeatedly demonstrated its utility, it is not widely used by organic chemists, who prefer to use classic resonance structures and Frontier Molecular Orbital (FMO) theory. The foundations of three of the main pillars of organic chemistry have already been shaken by MEDT, which emphasizes that the way that organic chemists conceive chemical reactions demands a contemporary revision consistent with the analysis of the changes of electron density along a chemical reaction. To date, MEDT has only used few reactivity indicators and quantum-chemical tools. To obtain a more complete picture of chemical reactivity it is useful to extend MEDT to different tools. In addition, all previous applications of MEDT have relied on methods that are known to fail in some reactions. In this sense, it would be desirable to explore whether MEDT is sensitive to how accurately the electron-density descriptors it uses are computed. Finally, despite MEDT is truly preferable to traditional methods based on molecular orbitals, it is not popular enough yet in both physical and organic chemists communities. To globalize its use, it would be necessary to confirm that the contradictions between MEDT and traditional descriptions are not an artefact of the level of theory employed in the computational studies, and provide incontrovertible practical evidence for the utility of the MEDT paradigm. In summary, refining old concepts—and finding new ones that are directly applicable to state-of-the-art quantum-chemical methods—is the overarching goal of this proposal. More specifically, the objective is to develop, extend and enrich MEDT by developing and applying new tools and methods for clarifying chemical reactivity. Finally, the most ambitious goal is to provide strong support for the MEDT paradigm to convince physical and organic chemists to use this new theory of chemical reactivity. The proper understanding of how and why do reactions take place is important to society because it would lead to a better design of chemical reactions with practical utility, greater effectiveness and better use of resources and time, since it is possible to predict which combination of reagents will give better results to obtain the desired compounds without wasting them experimentally.
Текст от CORDIS, на английски · Данни: CORDIS, © Европейски съюз
Цел на проекта
Revealing why and how reactions take place is the essential goal for fundamental investigations of chemical reactivity. The breaking and forming of chemical bonds in a chemical reaction is directly associated with the depletion and accumulation of electron density between atoms. In the recently proposed Molecular Electron Density Theory (MEDT), the origin of chemical reactivity is deduced directly from the changes of electron density, as analysed by well-established quantum-chemical tools. This contrasts with typical approaches (e.g., molecular-orbital theory), where chemical reactivity is inferred, indirectly, from mathematical entities that are not directly associated with changes in electron density. Building on the new chemical insights obtained by the application of MEDT to pericyclic reactions and 1,3-dipolar cycloaddition reactions, the principle goals of this project are (a) to develop and extend MEDT to additional electron-density-based quantum chemical tools and more accurate types of computations and (b) to convince physical and organic chemists that MEDT is preferable to traditional methods for the rationalisation of chemical reactivity. To achieve the second goal, we will revisit traditional chemical concepts, many of which were proposed even before the development of modern quantum chemistry, and assess whether they are consistent with observed electron density changes. We will also explore applications of MEDT, both to traditional textbook reactions in organic chemistry and to the intricate reaction pathways associated with prebiotic chemistry, especially the prebiotic syntheses of imidazole, nucleotides, and other touchstone prebiotic molecules. By these means, we shall establish MEDT as a new paradigm for interpreting chemical reactivity, based on the experimentally observable electron density.
Оригинален текст от CORDIS (на английски).
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Данни: CORDIS, © Европейски съюз