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

Murphy, Damien Martin ORCID: https://orcid.org/0000-0002-5941-4879, Fallis, Ian Andrew ORCID: https://orcid.org/0000-0001-7361-0182, Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090, Landon, James Hugh, Carter, Emma ORCID: https://orcid.org/0000-0001-6691-2377 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:	Research Institutes & Centres > Cardiff Catalysis Institute (CCI) Schools > 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 Oct 2025 20:15
URI:	https://orca.cardiff.ac.uk/id/eprint/6076

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