Tuning the Solid Phase Fluorescence Emission from Long Wavelength Visible to Near-Infrared in Oxazol-5-One Derivatives: Structure-Property Relationship, Theoretical and Experimental Studies.

Most of the fluorescent molecules among organic [Formula: see text]-conjugated materials show blue or green emission in the solid phase but few of them emit red-shifted visible and near-infrared light in the material science. To create molecules emitting for this feature, two π-conjugated oxazol-5-one derivatives containing donor (OCH) and acceptor groups (NO) were synthesized. Their optical and charge-transport properties were investigated through experimental and theoretical methods including the single crystal X-ray crystallography, Hirshfeld Surface Analysis, photophysical studies and Density Functional Theory (DFT), respectively.