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.

Affiliation

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 de En | MEDLINE | ID: mdl-33931893

Mots clés

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

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Texte intégral: 1 Collection: 01-internacional Base de données: MEDLINE Type d'étude: Prognostic_studies / Risk_factors_studies Langue: En Journal: J Comput Chem Sujet du journal: QUIMICA Année: 2021 Type de document: Article Pays d'affiliation: Danemark Pays de publication: États-Unis d'Amérique

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