Modeling of multifunctional donor-bridge-acceptor 4,6-di(thiophen-2-yl)pyrimidine derivatives: A first principles study

- New multifunctional materials have been modeled.
- Effect of EDGs and EWGs was investigated on charge transfer and optical properties.
- The intra-molecular charge transfer was observed from donor to acceptor moieties.
- By DFT and TDDFT, different properties were computed.
- The modeled compounds would be efficient semiconductor materials for multipurpose.