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Discrimination of Geometrical Epoxide Isomers by ENDOR Spectroscopy and DFT Calculations: The Role of Hydrogen Bonds

✍ Scribed by Damien M. Murphy; Ian A. Fallis; David J. Willock; James Landon; Emma Carter; Evi Vinck

Publisher
John Wiley and Sons
Year
2008
Tongue
English
Weight
389 KB
Volume
120
Category
Article
ISSN
0044-8249

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Discrimination of Geometrical Epoxide Is
Discrimination of Geometrical Epoxide Isomers by ENDOR Spectroscopy and DFT Calculations: The Role of Hydrogen Bonds
✍ Damien M. Murphy; Ian A. Fallis; David J. Willock ; James Landon; Emma Carter; E 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 390 KB

We thank the EPSRC for support (EP/E030122), the Cardiff Institute of Tissue Engineering and Repair (CITER), and JREI (JR99BAPAEQ) for a 20 processor Compaq SC cluster at the Rutherford Appleton Laboratory.

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## Abstract The ^1^H, ^13^C and ^15^N NMR studies have shown that the __E__ and __Z__ isomers of pyrrole‐2‐carbaldehyde oxime adopt preferable conformation with the __syn__ orientation of the oxime group with respect to the pyrrole ring. The __syn__ conformation of __E__ and __Z__ isomers of pyrrol

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## Abstract According to the ^1^H, ^13^C and ^15^N NMR spectroscopic data and DFT calculations, the __E__‐isomer of 1‐vinylpyrrole‐2‐carbaldehyde adopts preferable conformation with the __anti__‐orientation of the vinyl group relative to the carbaldehyde oxime group and with the __syn__‐arrangement

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## Abstract The NHċbondX (X = N,O,S) intramolecular hydrogen bond in the series of 2(2′‐heteroaryl)pyrroles and their trifluoroacetyl derivatives is examined by the ^1^H, ^13^C, ^15^N spectroscopy and density functional theory (DFT) calculations. The influence of the hydrogen bond on coupling and