Divinyl selenide: conformational study and stereochemical behavior of its 77Se 1H spin–spin coupling constants

…, NV Istomina, VA Potapov, SV Amosova

Index: Rusakov, Yury Yu.; Krivdin, Leonid B.; Istomina, Natalia V.; Potapov, Vladimir A.; Amosova, Svetlana V. Magnetic Resonance in Chemistry, 2008 , vol. 46, # 10 p. 979 - 985

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Citation Number: 30

Abstract

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 [BOND] 1 H spin–spin coupling constants, demonstrating marked stereochemical behavior in respect of the internal rotation of both vinyl groups around the Se [BOND] C bonds. Based on these ...