Conformational analysis and diastereotopic assignments in the series of selenium-containing heterocycles by means of 77Se-1H spin-spin coupling constants: a combined theoretical and experimental study

2011 ◽  
Vol 49 (7) ◽  
pp. 389-398 ◽  
Author(s):  
Yury Yu. Rusakov ◽  
Leonid B. Krivdin ◽  
Vladimir A. Potapov ◽  
Maxim V. Penzik ◽  
Svetlana V. Amosova
Keyword(s):  
Experimental Study ◽  
Conformational Analysis ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

NMR spectra, MO calculations of spin-spin coupling constants and conformational analysis of substituted 1,3-dioxolanes

1980 ◽  
Vol 13 (1) ◽  
pp. 17-25 ◽  
Author(s):  
Rois Benassi ◽  
Luisa Schenetti ◽  
Ferdinando Taddei ◽  
Luigi Villa ◽  
Vincenzo Ferri
Keyword(s):  
Conformational Analysis ◽  
Nmr Spectra ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Mo Calculations ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

13C-13C spin-spin coupling constants in structural studies: XL. Conformational analysis of N-vinylpyrroles

2007 ◽  
Vol 43 (6) ◽  
pp. 880-887 ◽  
Author(s):  
Yu. Yu. Rusakov ◽  
L. B. Krivdin ◽  
E. Yu. Shmidt ◽  
A. M. Vasil’tsov ◽  
A. I. Mikhaleva ◽  
...  
Keyword(s):  
Conformational Analysis ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Structural Studies ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Conformational Analysis of 2-Formylselenophene by Means of 13C - 1H, 13C - 13C, and 77Se - 1H Spin - Spin Coupling Constants

2009 ◽  
Vol 62 (7) ◽  
pp. 734 ◽  
Author(s):  
Yury Yu. Rusakov ◽  
Leonid B. Krivdin ◽  
Natalia V. Istomina ◽  
Ekaterina P. Levanova ◽  
Galina G. Levkovskaya
Keyword(s):  
Conformational Analysis ◽  
Internal Rotation ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Experimental Measurements ◽  
Formyl Group ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Theoretical energy-based conformational analysis of 2-formylselenophene performed at the MP2/6–311G** level together with experimental measurements and SOPPA/aug-cc-pVTZ-J calculations of its 13C–1H, 13C–13C, and 77Se–1H spin–spin coupling constants showed that this compound predominantly adopts the s-cis conformation. Most of the spin–spin coupling constants under study, especially vicinal 77Se–1H couplings, demonstrate remarkable stereochemical behaviour with respect to the internal rotation of the formyl group, which is of major importance in stereochemical studies of the related selenium-containing compounds.

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