3,3'-[(E)-eten-1,2-diil]di(9-heksil-9H-karbazol) bileşiğinin sentezi, X-ışını yapı tayini ve teorik yapı tahmini

Abstract

ÖZ3,3'-[(E)-eten-1,2-diil]di(9-heksil-9H-karbazol) bileşiği 9H-karbazoldan çıkarak üç basamakta sentezlenmiş ve yapısı spektroskopik yöntemlerle aydınlatılmıştır. Kristal yapısı monoklinik uzay grubu P21/c'de çözülmüş ve geometrik özellikleri yarı-deneysel PM7 ve teorik DFT/B3LYP hesaplamalarla elde edilen verilerle karşılaştırılmıştır. DFT hesapsal sonuçlar ile X-ışını kırınımı deneysel sonuçlar arasında yüksek korelasyon belirlenmiştir. Kristal yapıdaki moleküller arası etkileşimler hesaplanan öncü orbitallerle açıklanmaya çalışılmıştır.Anahtar Kelimeler: 1,2-dikarbazolileten, kristal yapı, DFT ve PM7 hesaplamaları Synthesis, X-ray structural characterization and theoretical prediction of 3,3'--carbazole] compound was synthesized in three steps beginning from 9H-carbazole and its structure was characterized via spectroscopic techniques. Its crystal structure was solved in monoclinic space group P21/c and geometrical properties were compared with data obtained from PM7 and DFT/B3LYP theoretical calculations. High correlation between DFT computational and X-ray diffraction experimental results has been determined. Intermolecular associations in crystal structure have been attempted to be explained using the calculated frontier orbitals.

Organic Donor‐Acceptor Complexes As Potential Semiconducting Materials

“…Zeybek and co-workers transformed the carbazole (Cz) unit into its dimeric (67), trimeric (68) and polymeric (69) forms and examined the formation of CT complexes of these Cz donors with TCNE. [136] (Figure 16) The resulting complexes exhibited a weak association and appeared as dark blue compounds. The lower energy CT transition band of the Cz donor with TCNE was attributed to the induction-driven delocalization of NÀ H σelectrons.…”