THEORETICAL SIMULATION OF THE TOPOCHEMICAL POLYMERIZATION OF SOME DIACETYLENE MOLECULES

The solid-state reaction of crystalline diacetylenes to yield polydiac etylenes is studied from a theoretical point of view to understand the possible reaction pathway and the nature of the resultant crystal in the case of a meta-substituted isomer. The lack of crystallization of the para isomer of the same molecule is also analysed, and it is shown that the large change required of the crystal cell parameters can exp lain this feature. (C) 1996 Elsevier Science Ltd.