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Title: Synthesis and computational bandgap engineering of New 3,4-Alkylenedioxypyrrole (ADOP) derivatives and investigation of their electrochromic properties
Authors: Kurtay, Gülbin
Soğancı, Tuğba
Ak, Metin
Güllü, Mustafa
Keywords: Conducting polymers
Spectroscopic analysis
Electrochromic materials
Electrochromic devices
Computation theory
Density functional theory
Electrochemical oxidation
Electron affinity
Electronic properties
Energy gap
Ionization potential
Band gap engineering
Electrochromic properties
Electropolymerizable monomers
Geometry optimization
HOMO-LUMO energy gap
Hybrid density functional theory
LUMO energy levels
Issue Date: 3-Aug-2016
Publisher: Electrochemical Society, Inc.
Abstract: This research highlights the degree of conformity between our electrochemical and theoretical studies conducted on the newly designed electropolymerizable monomers (BuDOP, BenDOP and BenzoDOP) possessing 3,4-alkylenedioxypyrrole (ADOP) backbone (BuDOP). We tried to select logical enhancing of the structures in a stepwise in order to discuss the effects of benzene (BenDOP) and benzodioxane (BenzoDOP) like aromatic subunits to the electrochromic properties of the target monomers. Following to the completion of the synthetic steps, appropriate structural analyses of monomers were performed (FT-IR, GC-MS, 1H-NMR, 13CNMR). Subsequently, their corresponding polymers were prepared by electrochemical oxidation and characterized. Afterwards, our consecutive efforts have been contributed to theoretical studies in order to obtain information about their structural properties. To this aim, geometry optimizations were carried out using hybrid density functional theory (DFT/B3LYP/LANL2DZ) and HOMO, LUMO energy levels, HOMO-LUMO energy gaps (AE), electron affinity (EA) as well as ionization potential (IP) values were calculated. Theoretical data were then used for identifying the structure-electronic properties relationship and we aimed to determine the electrochromic properties of the studied monomers. Our results from the B3LYP/LANL2DZ calculations indicated that P(BenDOP) has the lowest HOMO-LUMO gap and we predicted that theoretical data were in good agreement with the experimental studies.
ISSN: 0013-4651
Appears in Collections:Fen-Edebiyat Fakültesi Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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