H2020Индивидуална стипендия2019–2021

ReaDy-NMR · Relativistic and Dynamic effects in Computational NMR Spectroscopy of transition-metal complexes

„Хоризонт 2020“ — Действия „Мария Склодовска-Кюри“

Период: 2019-01-15 → 2021-01-14
Финансиране от ЕС: 196 400 €
Участници: 1
Схема: MSCA-IF-EF-ST

Линиите свързват координатора с партньорите.

Накратко на български

Ядреният магнитен резонанс (ЯМР) при комплекси с преходни метали се анализира чрез нови изчислителни модели, които отчитат релативистките ефекти и влиянието на разтворителя. Това помага за по-точното разчитане на спектрите и определяне на химическото състояние на тежките ядра.

Този кратък обзор е генериран от изкуствен интелект

Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.

Резултати накратко

Relativistic and Dynamic effects in Computational NMR Spectroscopy of transition-metal complexes

Nuclear Magnetic Resonance (NMR) spectroscopy is among the most important means of characterization for transition-metal complexes. In this regard, the accurate prediction of NMR properties provides a useful, yet challenging, strategy to help in the interpretation of the spectra. The enormous challenge when modelling NMR spectra of heavy-nuclei arises from the extreme sensitivity to relativistic and solvent effects. Therefore, the calculation of NMR parameters in these systems is not an easy task and requires elaborate computational models. ReaDy-NMR project aimed to establish a computational protocol to determine NMR chemical shifts of transition-metal complexes by accurately taking into consideration relativistic effects and conformational dynamics. To successfully determine the chemical shifts, this protocol involved the use of all-electron two- (2c) and four-component (4c) relativistic quantum methods combined with ab-initio molecular dynamics (AIMD) simulations for the inclusion of the relativistic and solvent effects, respectively.

Текст от CORDIS, на английски · Данни: CORDIS, © Европейски съюз

Цел на проекта

The current proposal aims to established a computational protocol for the rational calculation of NMR parameters in transition-metal complexes by accurately taking into consideration relativistic effects and conformational dynamics. Despite the advances attained in theoretical chemistry methods, the calculation of NMR parameters is not always an easy task. The accuracy with which the shift constants can be obtained depends on several factors and a protocol for these calculations is not always well established and understood. This applies particularly to systems containing heavy element(s) or molecules of open-shell nature. To successfully determine the NMR parameters, the proposed protocol involves the use of all-electron two- and four-component relativistic quantum methods and ab-initio molecular dynamic simulations for the inclusion of the relativistic and solvent effects, respectively. The transition-metal complexes chosen for this project are of high importance in biomedicine, biotechnology, and industrial processes. As the target complexes need to be tested experimentally, this project is multidisciplinary and involves major international collaborations. This project would have a great positive impact on the applicant’s early stage researcher career, identifying her as one of the key players in the opening of a new pathway into computational NMR spectroscopy for systems involving transition-metals.

Оригинален текст от CORDIS (на английски).

Участници

UNIVERSITETET I OSLO · OsloКоординаторНорвегия