Abstract
Conformational study of 2-phenylazo-1-vinylpyrrole and 2-(4-bromophenyl)azo-5-methyl-1-vinylpyrrole was performed on the basis of the experimental measurements and high-level ab initio calculations of their 13C--13C and 13C--1H spin-spin coupling constants, showing marked stereochemical behaviour upon the internal rotation of the vinyl group and the pyrrolyl moiety. In liquid phase, both compounds were found to adopt predominant s-trans-s-trans conformation with the noticeable population (ca. 30%) of the higher-energy s-cis-s-trans conformation in the latter compound. As follows from the X-ray data, 2-phenylazo-1-vinylpyrrole crystallizes in s-trans-s-trans conformation while the crystalline molecular structure of 2-(4-bromophenyl)azo-5-methyl-1-vinylpyrrole is s-cis-s-trans.
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