QUANTUM-CHEMICAL CALCULATION OF SINGLE CHAIN FOLDING OF POLY(p-PHENYLENE-2,6-BENZOBISOXAZOLE) (ZYLON®)

Using computer simulation methods, the geometry of the blocks in a poly(p-phenylene-2,6-benzobisoxazole) Zylon^® polymer chain was established. The computational results obtained by the simulations showed the rotational barrier of the conformational transition of the benzobisoxazole block and that the polymer was not strictly linear. An assumption was made about the possibility of the transition of Zylon into various conformational states when creating high-strength fibers.