Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2000-01-01

UV-laser photoisomerization of fumaryl chloride: the first identification of maleoyl chloride: matrix isolation infrared and ab initio studies.

N Piétri, B Jurca, M Monnier, M Hillebrand, J P Aycard

文献索引：Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 56A(1) , 157-65, (2000)

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摘要

Fourier transform infrared spectra of fumaryl chloride 1 isolated in an argon matrix at 10 K have been analyzed. The comparison between the ab initio HF/6-31G calculated infrared spectra with the experimental ones reveals the existence of three planar conformers, the cis cis 1a, the cis trans 1b and the trans trans 1c. Laser UV irradiation of 1 at lambda = 340 nm yields maleoyl chloride 2 by a carbon carbon double bond photoisomerization process. The first identification of this compound was performed by comparison of the experimental infrared spectra with the calculated ones at the MP2/6-1G** level. AM1 semiempirical and ab initio calculations were used to calculate the structure and the relative stability of the three non planar maleoyl chloride conformers.