Predicting the color polymorphism of ROY using optimally-tuned screened range-separated hybrid functionals

ORAL

Abstract

5-methyl-2-((2-nitrophenyl)amino)thiophene-3-carbonitrile is known to crystallize in various polymorphs that can exhibit different shades of red, orange, or yellow, earning it the nickname ROY. While spectacular, this color polymorphism corresponds to relatively modest spectral changes and is a long-standing challenge for time-dependent density functional theory. Here, we show that the experimentally observed ROY colors can be predicted using non-empirical optimally-tuned screened range-separated hybrid functionals.

* Israel Science Foundation

Presenters

  • Michal Hartstein

    Weizmann Institute of Science

Authors

  • Michal Hartstein

    Weizmann Institute of Science

  • Guy Ohad

    Weizmann Institute of Science

  • Leeor Kronik

    Weizmann Institute of Science