Theoretical Study on Drum-Shaped Polymers (1,3,5-Triazine)2n Composed of Nonplanar π-Extended Polymerization Units.

ABSTRACT: A nonplanar extended π-system can be found not only in compounds formed by multiple ortho-fused benzenes, such as helicenes and corannulenes, but also in compounds formed by bonding of atoms on the large π-extended rings. (1,3,5-Triazine)2n (n ≥ 3) are the latter type of compounds that are characterized by monomer units composed entirely of a 1,3,5-triazine core (general formula: C3N3). The first seven polymers (C3N3)2n (n = 3-9) with a drum shape were investigated computationally. Analyses of natural bonding orbitals and atoms in molecules were applied to investigate the bonding properties. In contrast to the planar structure of the 1,3,5-triazine core, the monomer units in (C3N3)2n (n = 3-9) are transformed from their planar π-system to a warped one. Similar to properties of the nonplana

SUBMITTER: He B 

PROVIDER: S-EPMC7254778 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature