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BibTex format

@article{Rzepa:2018:10.1021/acs.joc.8b00859,
author = {Rzepa, HS and Arkhipenko, S and Wan, E and Sabatini, MT and Karaluka, V and Whiting, A and Sheppard, TD},
doi = {10.1021/acs.joc.8b00859},
journal = {Journal of Organic Chemistry},
pages = {8020--8025},
title = {An accessible method for DFT calculation of B-11 NMR shifts of organoboron compounds},
url = {http://dx.doi.org/10.1021/acs.joc.8b00859},
volume = {83},
year = {2018}
}

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TY  - JOUR
AB  - The study of boron-mediated reactions in organic synthesis and reactions of organoboron compounds is greatly facilitated by the use of 11B NMR. However, the identification and characterization of reaction intermediates in often complex systems is far from trivial, as 11B NMR does not provide any detailed structural information. Greater insight into the structures present in such systems can be obtained by using DFT chemical shift calculations to support or exclude proposed reaction intermediates. In this article, we report a rapid and accessible approach to the calculation of 11B NMR shifts that is applicable to a wide range of organoboron compounds.
AU  - Rzepa,HS
AU  - Arkhipenko,S
AU  - Wan,E
AU  - Sabatini,MT
AU  - Karaluka,V
AU  - Whiting,A
AU  - Sheppard,TD
DO  - 10.1021/acs.joc.8b00859
EP  - 8025
PY  - 2018///
SN  - 0022-3263
SP  - 8020
TI  - An accessible method for DFT calculation of B-11 NMR shifts of organoboron compounds
T2  - Journal of Organic Chemistry
UR  - http://dx.doi.org/10.1021/acs.joc.8b00859
UR  - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000441112900043&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR  - http://hdl.handle.net/10044/1/66747
VL  - 83
ER  -

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Professor Henry S. Rzepa

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