High-spin state organic molecules have drawn intensive interest in the field of organic chemistry as well as in materials science. Although, the unpaired electrons in high-spin molecules exert exotic properties, however, their design and characterization have confounded the scientific community due to intrinsic instability of these molecules. Computational modeling can be used to design new types of molecules and study their properties in depth. Here, we report the design and characterization of two new donor-acceptor (DA) polymers, which have degeneracy (ΔEST=0) between the singlet (S=0) and triplet (S=1) states in the neutral form. Large separation between the unpaired electrons both in singlet and triplet states with a pure diradical character (y=1.0) proves that polymers have a high tendency to be in a triplet (S=1) state for longer chain lengths. This study shows the possibility to synthesize new DA polymers, which are stable at ambient conditions, with intriguing molecular and electronic properties.

Theoretical design and analysis of high-spin state donor-acceptor (DA) polymers

2019 Fall National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.