The impact of the molecular structure on aggregation and solid state luminescence of 2,3-diarylfumaronitriles

Anastasiia M. Afanasenko, Danil V. Krutin, Artur E. Taishev, Alexander S. Novikov, Tatiana G. Chulkova, Ilya E. Kolesnikov, Ilya V. Kornyakov, Taras L. Panikorovskii, Anatoly N. Vereshchagin, Michail N. Elinson

Результат исследований: Научные публикации в периодических изданияхстатьярецензирование

2 Цитирования (Scopus)


This work focuses on the substituent effect in 2,3-diarylfumaronitriles on the optical properties and intermolecular interactions in the solid state. 2,3-Diarylfumaronitriles show various luminescence behaviour in solution and in the solid state. Aggregation patterns of 2,3-diarylfumaronitriles govern their luminescent properties in the solid state. The weak intermolecular interactions N[tbnd]C···N[tbnd]C, C–H···Cl, and C–H···N[tbnd]C were detected in the X-ray structures of 2,3-diarylfumaronitriles and studied by DFT calculations at the M06–2X/6–311++G(d,p) level of theory and topological analysis of the electron density distribution within the framework of QTAIM method. The estimated strength of these non-covalent bonds is 0.8–1.3 kcal/mol. The orientation of molecules in crystals depends on the substituents in 2,3-diarylfumaronitriles. Distinct molecular orientation and packing arrangements in crystalline 2,3-diarylfumaronitriles ensured perturbed electronic communication amongst the nearest and non-nearest molecules through an interplay of excimer and dipole couplings. As a result, the intermolecular interactions govern the solid state luminescence of molecules.

Язык оригиналаанглийский
Номер статьи131503
ЖурналJournal of Molecular Structure
СостояниеОпубликовано - 15 янв 2022

Предметные области Scopus

  • Аналитическая химия
  • Спектроскопия
  • Органическая химия
  • Неорганическая химия


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