Predicting the Color Polymorphism of ROY from a Time-Dependent Optimally Tuned Screened Range-Separated Hybrid Functional.

ABSTRACT: Polymorphism is a well-known property of molecular crystals, which allows the same molecule to form solids with several crystalline structures that can differ significantly in physical properties. Polymorphs that possess different optical absorption properties in the visible range may exhibit different perceived colors, a phenomenon known as color polymorphism. One striking example of color polymorphism is given by 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile, known as ROY for its red-orange-yellow colors. First-principles prediction of color polymorphism may help in polymorph assignment and design but has proven to be challenging. Here, we predict the absorption spectra and simulate the colors of 12 ROY polymorphs using the general, nonempirical method of time-dependent (TD)

SUBMITTER: Hartstein M 

PROVIDER: S-EPMC11238539 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature