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Discrimination of geometrical epoxide isomers by ENDOR spectroscopy and DFT calculations: the role of hydrogen bonds

Murphy, Damien Martin, Fallis, Ian Andrew, Willock, David James, Landon, James Hugh, Carter, Emma and Vinck, Evi 2008. Discrimination of geometrical epoxide isomers by ENDOR spectroscopy and DFT calculations: the role of hydrogen bonds. Angewandte Chemie. International Edition 47 (8) , pp. 1414-1416. 10.1002/anie.200703537

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Abstract

EPR and ENDOR spectroscopies combined with DFT calculations have revealed the selective binding of a cis over a trans epoxide to a chiral vanadyl salen complex (see picture). Complementary DFT calculations identified a weak electrostatic interaction supplemented by multiple hydrogen-bonding contacts as the origins of this selectivity. These observations were experimentally confirmed in frozen solution by orientation selective ENDOR measurements.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Cardiff Catalysis Institute (CCI)
Chemistry
Subjects: Q Science > QD Chemistry
Uncontrolled Keywords: chirality; density functional calculations; ENDOR spectroscopy; epoxides; EPR spectroscopy
Publisher: Wiley-Blackwell
ISSN: 1433-7851
Last Modified: 02 May 2019 05:10
URI: http://orca.cf.ac.uk/id/eprint/6076

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