Computerized theoretical study of local structural properties of polyene and polymethylene chains in solutions. The continuum model

In different solutions, the chains of cis‐1,4‐ and trans‐1,4‐polybutadiene, poly(cis‐ and trans‐propenylene), and poly(methylene) of 60 CC bonds were studied by Monte Carlo calculations. The developed computer simulation model takes into account the continuous spectrum of conformations of the chain molecule, the interdependence (in pairs) of internal rotations, hindrances to rotation and the excluded volume. The coordinate system is fixed to the molecule with the origin in the centre of mass and the axes along the principal axes of the inertia tensor. The tensors of the order parameter of each CC bond were calculated. The totality of the bond order parameters and the sequences of the bond directors were studied in this system. In “good” solvents the order parameters of bonds of the same type increase with a change of the position from the terminals towards the centre of the chain differently for single, cis‐ and trans‐double bonds.