Joining a host-guest platform and a light-emission motif: Pyrazinamide-calixarene hybrids

Meiry Edivirges Alvarenga,Freddy Fernandes Guimaraes,Cleiton Moreira da Silva,Rosemeire Brondi Alves,Thiago Vinicius Costa Lara,Lauro June Queiroz Maia,Ricardo Costa de Santana,Felipe Terra Martins

Journal of Molecular Structure（2022）

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摘要

•Synthesis of two pyrazinamide-calixarene hybrids.•One derivative crystallizes in two crystal forms (non-solvated and DMF solvate).•Another one crystallizes with three conformers to each four DMF molecules.•Different crown and substituent conformations, probed also by full M062X/Def2TZV optimizations.•A broad emission band between 400 nm and 550 nm, low-efficient due to the guest and π…π stacking.

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关键词

Calixarene,Crystal Structure,Molecular hybrid,DFT,Luminescence

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