Predicting Emission in Substituted N‐Alkyl Carbazoles to Create New Mechanoluminescent Molecules

Abstract Mechanoluminescence (ML) is the emission of light caused by mechanical stresses on solid, usually crystalline substances. Recently, it has been observed that a specific class organic crystals, N‐alkyl carbazoles, have both low melting points and high proclivity for self‐assembly, making them easily renewable long‐term device applications. To develop new carbazole‐based ML materials applications, necessary to be able tune their desirable wavelengths. In this study, we computationally investigated using chemical substituents with electron‐withdrawing/donating character wavelength carbazoles. We find strongly electron‐withdrawing substituent groups can used as one controlling factor tuning wavelengths This finding provides scientists family derivatives designing effective properties.