UZH-Logo

Maintenance Infos

Quantum Chemical Prediction of the 13C NMR Shifts in Alkyl and Chlorocorannulenes: Correction of Chlorine Effects


Baldridge, K K; Siegel, J S (2008). Quantum Chemical Prediction of the 13C NMR Shifts in Alkyl and Chlorocorannulenes: Correction of Chlorine Effects. Theoretical Chemistry Accounts, 120(1-3):95-106.

Abstract

Prediction of the 13C NMR shifts of sym-pentachlorocorannulene and decachlorocorannulene provided impetus for the development of a correction scheme based on a regression of experimental and quantum chemical data. A training set of 15 compounds (18 carbon signals) comprising carbons atoms bearing 1–4 chlorine atoms leads to an estimated error per chlorine atom of about 10–12 ppm. Specifically, linear regression of the data obtained at B3LYP/cc-pVDZ leads to y = −3.77 + 13.11x, with R = 0.982. Ultimately, experiment and theory converge for sym-pentachlorocorannulene and decachlorocorannulene, the former by correction of the theory, the latter by collecting the proper experimental data.

Prediction of the 13C NMR shifts of sym-pentachlorocorannulene and decachlorocorannulene provided impetus for the development of a correction scheme based on a regression of experimental and quantum chemical data. A training set of 15 compounds (18 carbon signals) comprising carbons atoms bearing 1–4 chlorine atoms leads to an estimated error per chlorine atom of about 10–12 ppm. Specifically, linear regression of the data obtained at B3LYP/cc-pVDZ leads to y = −3.77 + 13.11x, with R = 0.982. Ultimately, experiment and theory converge for sym-pentachlorocorannulene and decachlorocorannulene, the former by correction of the theory, the latter by collecting the proper experimental data.

Citations

9 citations in Web of Science®
9 citations in Scopus®
Google Scholar™

Altmetrics

Downloads

3 downloads since deposited on 05 Jan 2009
0 downloads since 12 months
Detailed statistics

Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Uncontrolled Keywords:13C NMR - Corannulene - Density functional theory - Chlorine
Language:English
Date:May 2008
Deposited On:05 Jan 2009 13:47
Last Modified:05 Apr 2016 12:43
Publisher:Springer
ISSN:1432-2234
Publisher DOI:https://doi.org/10.1007/s00214-007-0291-9
Permanent URL: https://doi.org/10.5167/uzh-8450

Download

[img]
Filetype: PDF - Registered users only
Size: 1MB
View at publisher

TrendTerms

TrendTerms displays relevant terms of the abstract of this publication and related documents on a map. The terms and their relations were extracted from ZORA using word statistics. Their timelines are taken from ZORA as well. The bubble size of a term is proportional to the number of documents where the term occurs. Red, orange, yellow and green colors are used for terms that occur in the current document; red indicates high interlinkedness of a term with other terms, orange, yellow and green decreasing interlinkedness. Blue is used for terms that have a relation with the terms in this document, but occur in other documents.
You can navigate and zoom the map. Mouse-hovering a term displays its timeline, clicking it yields the associated documents.

Author Collaborations