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Geometry relaxation effects in the 1 1Bu and 2 1Ag states of trans-1,3-butadiene

✍ Scribed by P.G. Szalay; A. Karpfen; H. Lischka

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
1015 KB
Volume
130
Category
Article
ISSN
0301-0104

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## Abstract The proton‐coupled ^13^C NMR spectra of 1‐__trans__‐methoxy‐ (2) and 1‐__cis__‐methoxy‐1,3‐__trans__‐butadiene (3) are consistent with a methoxy heavy atom planar conformation with __s‐syn__ and __s‐anti__ orientations, respectively. __Ab initio__ 6–31G\* calculations confirmed such con