Pyrene and its selected 1-substituted derivatives revisited: A combined spectroscopic and computational investigation
Küçük Resim Yok
Tarih
2018
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Science Bv
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Pyrene and its -OH, -NH2, and -CN substituted derivatives were investigated experimentally by using UV/Vis absorption spectroscopy, steady state and time-resolved fluorescence spectroscopy in different polarity solvents. The computational part includes investigation of Pyrene and derivatives in excited Si state in gas phase and in solution. Calculations were carried out with density functional theory (DFT) and time-dependent density functional theory (TDDFT) at B3LYP/6-311++G(d,p) level. Both ground and excited state geometries were fully optimized in gas phase and in solution. Solution calculations were carried out with Polarizable Continuum Model (PCM). Current results indicate that solvent polarity did not affect Py and its derivatives except PyNH2. Solvent has minor effects on PyCN and PyOH. Although PyNH2 has he smallest HOMO-LUMO energy gap, it is not the best candidate due to its shortest fluorescence lifetime. On the other hand, PyOH and PyCN have longer lifetimes. Therefore, it is concluded that investigated molecules are appropriate candidates for photosensitive applications in the order of PyNH2<PyOH < PyCN < Py. (C) 2018 Elsevier B.V. All rights reserved.
Açıklama
3rd International Turkish Congress on Molecular Spectroscopy (TURCMOS) -- AUG 26-29, 2017 -- Bodrum, TURKEY
Anahtar Kelimeler
Pyrene, Pyrene derivatives, Intramolecular charge transfer, Spectroscopy, Time-dependent density functional theory
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
1174