Polymorphism-dependent room-temperature phosphorescence of a persulfurated benzene

Area of Science:

• Materials Science
• Solid-State Chemistry
• Photophysics

Background:

• Persulfurated benzenes are known for efficient room-temperature phosphorescence (RTP).
• The emission properties of these materials are highly sensitive to their solid-state organization and molecular conformation.
• Understanding structure-property relationships is crucial for designing novel phosphorescent materials.

Purpose of the Study:

• To investigate the relationship between molecular conformation and distinct RTP colors in two polymorphs of A6-iPr.
• To elucidate the role of intermolecular interactions in governing the emissive triplet state.
• To provide insights into the design principles for tuning RTP properties.

Main Methods:

• Synthesis and characterization of two distinct polymorphs (I and II) of A6-iPr.
• Experimental measurement of their room-temperature phosphorescence (RTP) properties.
• Quantum chemical calculations to analyze molecular conformations and intermolecular interactions.

Main Results:

• Two polymorphs of A6-iPr were successfully isolated, exhibiting different RTP colors.
• Distinct molecular conformations were observed in the crystal lattices of polymorph I and II.
• Quantum chemical calculations correlated specific conformations and intermolecular interactions with the observed RTP characteristics.

Conclusions:

• Molecular conformation and crystal packing significantly influence the RTP colors of persulfurated benzenes.
• The findings highlight the potential for controlling phosphorescence through solid-state engineering.
• This study provides a foundation for the rational design of tailored RTP materials.