Molecular Design of Aromatic Polythionoesters.

ABSTRACT: As an example of molecular design of new polymers, structures and properties of poly(ethylene thionoterephthalate) (PET[S2]) and the related polymers have been predicted from calculations of ab initio molecular orbital (MO) theory, rotational isomeric state (RIS) scheme, and periodic density functional theory (DFT). The MO calculations were confirmed by NMR experiments and introduced to the RIS scheme for PET[S2] to yield its configurational properties, which are compared herein with those of analogous polyester, polythioester, and polydithioester. Configurational properties of randomly thiono-substituted poly(ethylene terephthalate) (PET), PET[S z O1-z ], were also evaluated as a function of sulfidity (z). On the assumption that the crystal of PET[S2] can be expressed as an isomorphic rep

SUBMITTER: Sasanuma Y 

PROVIDER: S-EPMC7033963 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature