Investigation of the effects of ionic hydrogen bonds (CO−⋯H–C and +N–H⋯−OC) in crystalline dl-proline by ab initio and DFT calculated NQR parameters

CH···N and CH···O intramolecular hydroge

CH···N and CH···O intramolecular hydrogen bonding effects in the 1H, 13C and 15 N NMR spectra of the configurational isomers of 1-vinylpyrrole-2-carbaldehyde oxime substantiated by DFT calculations

✍ Andrei V. Afonin; Igor A. Ushakov; Alexander V. Vashchenko; Dmitry E. Simonenko; 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 167 KB

## 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