Theoretical calculations performed using the coupled Hartree-Fock perturbation theory (CHFPT) show that the MNDO approximation is superior to INDO and MIND03 in computing nuclear spin coupling constants between directly bonded carbon and hydrogen in polysubstituted methanes, HCXYZ. The CHFPT-MNDO pr
Stereochemical study of iminodihydrofurans based on experimental measurements and SOPPA calculations of 13C13C spin–spin coupling constants
✍ Scribed by Leonid B. Krivdin; Spartak S. Khutsishvili; Olesya A. Shemyakina; Anastasiya G. Mal'kina; Boris A. Trofimov; Rubén H. Contreras
- Publisher
- John Wiley and Sons
- Year
- 2007
- Tongue
- English
- Weight
- 446 KB
- Volume
- 45
- Category
- Article
- ISSN
- 0749-1581
- DOI
- 10.1002/mrc.2044
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✦ Synopsis
Abstract
Configurational assignment and conformational analysis of a series of iminodihydrofurans obtained from cyanoacetylenic alcohols were performed on the basis of experimental measurements and high‐level ab initio calculations of their ^13^C^13^C spin–spin coupling constants. The title compounds were shown to form and exist in solution as the individual Z isomers, adopting the orthogonal orientation of the amino, alkylamino and dialkylamino groups and the s‐trans orientation of the CONH~2~ group at the C^4^ position of the 2,5‐dihydro‐2‐iminofuran moiety. Copyright © 2007 John Wiley & Sons, Ltd.
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