Issue 12, 2002
From the journal:

Journal of the Chemical Society, Perkin Transactions 2

GIAO-DFT study of 13C NMR chemical shifts of highly pyramidalized alkenes

Santiago Vázquez*a  

* Corresponding authors

a Laboratori de Química Farmacèutica (Unitat Associada al CSIC), Facultat de Farmàcia, Universitat de Barcelona, Av. Diagonal 643, Barcelona, E-08028, Spain
E-mail: svazquez@farmacia.far.ub.es
Fax: +34 9340 35941
Tel: +34 9340 24542

Abstract

The 13C NMR chemical shifts of several pyramidalized alkenes were calculated using the ab initio GIAO method at the B3LYP/6-31G(d) and MPW1PW91/6-31G(d) levels using the geometry optimized at the B3LYP/6-31G(d) level. Where comparison data were available, the experimental values were in good agreement with the calculated ones. From the data obtained, the olefinic 13C chemical shifts are downfield shifted on increasing pyramidalization.

Graphical abstract: GIAO-DFT study of 13C NMR chemical shifts of highly pyramidalized alkenes

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Article information

DOI
https://doi.org/10.1039/B207060J
Article type
Paper
Submitted
18 Jul 2002
Accepted
01 Oct 2002
First published
01 Nov 2002

J. Chem. Soc., Perkin Trans. 2, 2002, 2100-2103

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GIAO-DFT study of 13C NMR chemical shifts of highly pyramidalized alkenes

S. Vázquez, J. Chem. Soc., Perkin Trans. 2, 2002, 2100 DOI: 10.1039/B207060J

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