Pyrene and its selected 1-substituted derivatives revisited: A combined spectroscopic and computational investigation

Küçük Resim Yok

Tarih

2018

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

Sayı

Künye