View Publication | CEMHTI CNRS UPR3079 Orléans France

S.HOUARI, A.KRALLAFA, F.BARBET, D.BORMANN et B.KHELIFA, 'Substitution effects on the photoisomerisation of vinyl cinnamates', Comput. Mater. Sci. 15 3 346-350 (1999) doi:10.1016/s0927-0256(99)00024-5

In a recent article, the reaction path between different structures and the localisation of the transition state were carried out in order to study the particular structural changes and photosensitivity of the poly (vinyl cinnamate) (PVCN). In the present work quantum calculations are performed in order to determine the energy required for configurational changes according to a similar scheme for a variety of PVCN substituted in different positions of the aromatic ring. The calculated reaction path between different structures and the localisation of the transition state exhibit a high photosensitivity in the visible or the near-infrared spectrum for this ester and related compounds. Major effects are characterised for halogenated monomers in different positions of the aromatic group, with a particular behaviour of the brominated monomer. Selective photoisomerisation processes can occur according to the type and site position of the substituant.