## Abstract Theoretical energy‐based conformational analysis of divinyl selenide performed at the MP2/6‐311G\*\* level is substantiated by the second‐order polarization propagator approach (SOPPA) calculations and experimental measurements of its ^77^Se^1^H spin–spin coupling constants, demonstrat
Stereochemical behavior of 77Se-1H spin-spin coupling constants in pyrazolyl-1,3-diselenanes and 1,2-diselenolane
✍ Scribed by Yury Yu. Rusakov; Leonid B. Krivdin; Lyubov K. Papernaya; Alexandra A. Shatrova
- Book ID
- 112146865
- Publisher
- John Wiley and Sons
- Year
- 2012
- Tongue
- English
- Weight
- 508 KB
- Volume
- 50
- Category
- Article
- ISSN
- 0749-1581
- DOI
- 10.1002/mrc.2863
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## Abstract Experimental measurements and second‐order polarization propagator approach (SOPPA) calculations of ^77^Se^1^H spin–spin coupling constants together with theoretical energy‐based conformational analysis in the series of 2‐substituted selenophenes have been carried out. A new basis set
PMR spectra of 1, 2, 5-selenadiazole and its 3-methyl derivative have been obtained. Observed values of long range couplings between 77Se and ring protons together with other features of the spectra such as &rrical shifts and J13~\_1~ are discussed and correlated with selenophene and 1. 2, s-thiadia