Pushing the boundaries of VCD spectroscopy in natural product chemistry

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dc.contributor.authorVermeyen, Tom
dc.contributor.authorBatista, Andrea Nastri de Luca
dc.contributor.authorValverde, Alessandra Leda
dc.contributor.authorHerrebout, Wouter
dc.contributor.authorBatista Junior, João Marcos [UNIFESP]
dc.contributor.authorLatteshttp://lattes.cnpq.br/4209224090500050pt_BR
dc.date.accessioned2023-05-23T12:35:43Z
dc.date.available2023-05-23T12:35:43Z
dc.date.issued2023-05-11
dc.description.abstractVibrational circular dichroism (VCD) is one of the most powerful techniques to assess the stereochemistry of chiral molecules in solution state. The need for quantum chemical calculations to interpret experimental data, however, has precluded its widespread use by non-experts. Herein, we propose the search and validation of IR and VCD spectral markers to circumvent the requirement of DFT calculations allowing for absolute configuration assignments even in complex mixtures. To that end, a combination of visual inspection and machine learning based methods is used. Monoterpene mixtures are selected for this proof-of-concept study.pt_BR
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)pt_BR
dc.description.sponsorshipID2019/22319-5pt_BR
dc.identifierhttps://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp00886jpt_BR
dc.identifier.doihttps://doi.org/10.1039/D3CP00886Jpt_BR
dc.identifier.urihttps://repositorio.unifesp.br/handle/11600/67531
dc.languageengpt_BR
dc.publisherRSCpt_BR
dc.relation.ispartofPhysical Chemistry Chemical Physicspt_BR
dc.rightsinfo:eu-repo/semantics/restrictedAccesspt_BR
dc.subjectVibrational Circular Dichroismpt_BR
dc.subjectMachine learningpt_BR
dc.subjectTerpenespt_BR
dc.titlePushing the boundaries of VCD spectroscopy in natural product chemistrypt_BR
dc.typeinfo:eu-repo/semantics/articlept_BR
unifesp.campusInstituto de Ciência e Tecnologia (ICT)pt_BR
unifesp.departamentoCiência e Tecnologiapt_BR
unifesp.graduacaoNão se aplicapt_BR
unifesp.graduateProgramNão se aplicapt_BR
unifesp.knowledgeAreaOutrapt_BR
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