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Article: Correlation of empirical δ(TMS) and absolute NMR chemical shifts predicted by ab initio computations

TitleCorrelation of empirical δ(TMS) and absolute NMR chemical shifts predicted by ab initio computations
Authors
Baldridge, Kim K.Siegel, Jay S.
Issue Date1999
Citation
Journal of Physical Chemistry A, 1999, v. 103, n. 20, p. 4038-4042 How to Cite?
DOI: http://dx.doi.org/10.1021/jp990523x
AbstractA set of reference linear correlations is presented to convert ab initio quantum mechanically computed absolute chemical shielding tensors into the more common empirical δ(TMS) values. Large deviations between computed and experimental values are discussed in regards to chemical dynamics.
Persistent Identifierhttp://hdl.handle.net/10722/341041
ISSN
1089-5639
2023 Impact Factor: 2.7
2023 SCImago Journal Rankings: 0.604
ISI Accession Number ID
WOS:000080565300032

 

DC FieldValueLanguage
dc.contributor.authorBaldridge, Kim K.-
dc.contributor.authorSiegel, Jay S.-
dc.date.accessioned2024-03-13T08:39:41Z-
dc.date.available2024-03-13T08:39:41Z-
dc.date.issued1999-
dc.identifier.citationJournal of Physical Chemistry A, 1999, v. 103, n. 20, p. 4038-4042-
dc.identifier.issn1089-5639-
dc.identifier.urihttp://hdl.handle.net/10722/341041-
dc.description.abstractA set of reference linear correlations is presented to convert ab initio quantum mechanically computed absolute chemical shielding tensors into the more common empirical δ(TMS) values. Large deviations between computed and experimental values are discussed in regards to chemical dynamics.-
dc.languageeng-
dc.relation.ispartofJournal of Physical Chemistry A-
dc.titleCorrelation of empirical δ(TMS) and absolute NMR chemical shifts predicted by ab initio computations-
dc.typeArticle-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1021/jp990523x-
dc.identifier.scopuseid_2-s2.0-0000967157-
dc.identifier.volume103-
dc.identifier.issue20-
dc.identifier.spage4038-
dc.identifier.epage4042-
dc.identifier.isiWOS:000080565300032-

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