Non-macrocyclic molecular design enables cavity-adaptive cocrystals with high elasticity and low-threshold lasing

Area of Science:

• Materials Science
• Supramolecular Chemistry
• Organic Electronics

Background:

• Cavity-adaptive cocrystals (CACs) are challenging to create with linear non-macrocyclic hosts due to weak and unpredictable binding.
• Conventional macrocyclic hosts offer stronger, more predictable binding but lack flexibility.

Purpose of the Study:

• To design and synthesize novel CACs using a structurally engineered non-macrocyclic host.
• To overcome the limitations of linear hosts in creating adaptive cavities.
• To explore the luminescent and lasing properties of these new CACs.

Main Methods:

• Rational design and synthesis of a non-macrocyclic host with a linear π-conjugated backbone and sterically hindered groups.
• Encapsulation of heteroatom-modified guest molecules to form molecular cavities.
• Tailoring the host's π-backbone to achieve color tunability.
• Characterization of intralayer and interlayer interactions, elasticity, and lasing properties.

Main Results:

• The engineered host enabled dynamic cavity modulation while preserving luminescence upon guest encapsulation.
• CACs formed with similar-sized guests showed comparable cavity dimensions but varied luminescence.
• Tailoring the π-backbone resulted in color-tunable CACs.
• Strong intralayer C−H···π interactions and weak interlayer forces led to high elasticity and low-threshold lasing.

Conclusions:

• A novel non-macrocyclic host/guest platform with adaptive cavities was established.
• These CACs demonstrate potential as flexible laser emitters with tunable properties.
• This work advances host-guest chemistry for non-macrocyclic systems.