| Abstract
| - The structure and stability of two-component carbyne catenanes, viewed as model compounds for DNAcatenanes, have been estimated by molecular mechanics (MM) calculations. The carbyne catenane moleculesstudied were composed from interwined cyclic molecules constituted solely from carbon atoms bonded byalternating single and triple bonds. The total number of carbon atoms in molecules studied was set to 60,and the complementary sizes of the catenane components varied. The component cycles were entangled by2, 4, ..., 11 crossings. For the catenanes with the number of crossings equal to six and seven more than onecatenane topological type was considered. The calculated MM strain energy of carbyne catenanes wascorrelated with the averaged crossing number and length-to-diameter ratio of ideal catenanes as well as theelectrophoretic mobility and sedimentation coefficient of DNA catenanes. To observe these correlations,for each topological type of carbyne catenane, it was necessary to find the proportion of the sizes of the twocatenane components at which the MM strain energy is the lowest. Then, the values of these energies werecorrelated with characteristics of ideal and real DNA catenanes. The fits are significant and nonlinear.
|
