Pressure induced emission enhancement (PIEE) in solid-state 2,3,4,5-tetraphenylthiophene: a QM/MM study.

Organic fluorophores exhibit pressure-dependent behaviors that are often irregular and contingent upon the specific system. Elucidating how pressure influences these behaviors is essential for the accurate design of piezochromic materials. Here, we conducted an exhaustive theoretical analysis of the excited-state decay processes of crystalline 2,3,4,5-tetraphenylthiophene (TPT) at high pressure through a combined quantum mechanics and molecular mechanics (QM/MM) method.