Structural characterisation of natural products by means of quantum chemical calculations of NMR parameters: new insights

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dc.creatorCosta, Fabio Luiz Paranhos
dc.creatorAlbuquerque, Ana Carolina Ferreira de
dc.creatorFiorot, Rodolfo Goetze
dc.creatorLiao, Luciano Morais
dc.creatorMartorano, Lucas Haidar
dc.creatorMota, Gunar Vingre da Silva
dc.creatorValverde, Alessandra Leda
dc.creatorCarneiro, José Walkimar de Mesquita
dc.creatorSantos Junior, Fernando Martins dos
dc.date.accessioned2024-01-31T15:12:17Z
dc.date.available2024-01-31T15:12:17Z
dc.date.issued2021
dc.description.abstractIn the early 2000s, the first articles regarding the calculation of NMR parameters for natural products appeared in the literature. Since then, modelling 1H and 13C chemical shifts and spin–spin coupling constants for this class of compounds has experienced a remarkable increase in precision, accessibility, and application, leading to considerable advances in the field. More recently, significant contributions from several authors have led to continuous growth in this research field, updating and broadening the simulation of NMR parameters, in particular with the application of new techniques for data treatment. Nowadays, such studies are routinely found in the high impact literature. In this review, we intend to cover the general guidelines and the main advances in NMR calculations of natural products published since 2012. We intend to address the bottlenecks of quantum chemical calculations of NMR parameters, including mathematical definitions, updates, and a discussion of relevant examples, and to highlight novel tools, for example DU8+, CP3, DP4, DP4+ and J-DP4. We will cover all aspects of NMR simulation focusing on natural products, from the fundamentals to the new computational toolboxes available, combining advanced quantum chemical calculations with complex upstream data processing and machine learning.
dc.identifier.citationCOSTA, Fabio L. P. et al. Structural characterisation of natural products by means of quantum chemical calculations of NMR parameters: new insights. Organic Chemistry Frontiers, London, v. 8, n. 9, p. 2019-2058, 2021. DOI: 10.1039/D1QO00034A. Disponível em: https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo00034a. Acesso em: 29 jan. 2024.
dc.identifier.doi10.1039/D1QO00034A
dc.identifier.issne- 2052-4129
dc.identifier.urihttps://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo00034a
dc.language.isoeng
dc.publisher.countryGra-bretanha
dc.publisher.departmentInstituto de Química - IQ (RMG)
dc.rightsAcesso Restrito
dc.titleStructural characterisation of natural products by means of quantum chemical calculations of NMR parameters: new insights
dc.typeArtigo

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