The best density functional theory functional for the prediction of <sup>1</sup> H and <sup>13</sup> C chemical shifts of protonated alkylpyrroles.

Zahn, Sarah L V; Hammerich, Ole; Hansen, Poul Erik; Sauer, Stephan P A

The best density functional theory functional for the prediction of ¹ H and ¹³ C chemical shifts of protonated alkylpyrroles.

Zahn, Sarah L V; Hammerich, Ole; Hansen, Poul Erik; Sauer, Stephan P A.

Afiliação

Zahn SLV; Department of Chemistry, University of Copenhagen, Copenhagen, Denmark.
Hammerich O; Department of Chemistry, University of Copenhagen, Copenhagen, Denmark.
Hansen PE; Department of Science and Environment, Roskilde University, Roskilde, Denmark.
Sauer SPA; Department of Chemistry, University of Copenhagen, Copenhagen, Denmark.

J Comput Chem ; 42(18): 1248-1262, 2021 07 05.

Article em En | MEDLINE | ID: mdl-33931893

Palavras-chave

13C and 1H NMR; DFT; alkylpyrroles; chemical shifts

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Texto completo: 1 Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Ano de publicação: 2021 Tipo de documento: Article

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PubMed Links

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Texto completo: 1 Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Ano de publicação: 2021 Tipo de documento: Article