Theoretical approach to the structural, electronic, and morphological properties of poly(E >-caprolactone) grafted polypyrroles

Date

2013-09-01

Author

Yıldırım, Erol
Yurtsever, Mine

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

123
views

0
downloads

Poly(E >-caprolactone) grafted polypyrroles (PPy-g-PCL) are an important member of hairy-rod copolymers which have many industrial applications. PPy-g-PCL cooligomers were studied for their electronic, structural and morphological properties by density functional theory (DFT), molecular dynamics and mesoscale dynamics simulation methods. The band gaps of the cooligomers were calculated at the B3LYP/6-31g(d,p) level by varying the grafting position of PCL group. UV spectra was studied by time-dependent DFT methods. The solubility parameters and interaction parameters between the PCL and PPy were calculated via molecular dynamics simulations. The morphological behaviors were studied by the molecular dynamics and dissipative particle dynamics (DPD) methods to understand the role of rigidity of polypyrrole backbone, the chain lengths of PPy and PCL and the incompatibility of the polymers on the formation of layered phase domains observed experimentally for high weight percentages of PCL side chains.

Subject Keywords

Organic Chemistry, Materials Chemistry, General Chemical Engineering, Polymers and Plastics

URI

https://hdl.handle.net/11511/48127

Journal

MACROMOLECULAR RESEARCH

DOI

https://doi.org/10.1007/s13233-013-1111-9

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

New, highly stable electrochromic polymers from 3,4-ethylenedioxythiophene-bis-substituted quinoxalines toward green polymeric materials Durmus, Asuman; Günbaş, Emrullah Görkem; Toppare, Levent Kamil (American Chemical Society (ACS), 2007-12-11) Two new highly stable electrochromic polymers, poly(5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-di(thiophen-2-yl)quinoxaline) (PDETQ) and poly (5,8-bis(2,3 -dihydrothieno[3,4-b][ 1,4]dioxin-5yl)quinoxaline) (PDEQ) were synthesized, and their potential use as neutral state green polymeric materials was investigated. Spectroelectrochemistry showed that both polymers reveal two distinct absorption bands as expected for this type of donor-acceptor polymer, at 410 and 660 nm for PDEQ and 405 and 780 nm...
Design and synthesis of functional molecular squares Akpınar, Handan; Akkaya, Engin Umut; Department of Chemistry (2006) Self-assembly has big importance in synthesizing supramolecular structures. Highly fluorescent molecular squares with boradiazaindacene (BODIPY) building blocks were obtained via usage of metal driven self-asembly. The boradiazaindacene units were connected with the Pd(II) complex unit enforcing a near-90 degree angle between the building blocks. Thus, we believe we have the first example of BODIPY carrying fluorescent squares. With collective experience in BODIPY chemistry in our group, we may have the fir...
Spectroelectrochemical and Photovoltaic Characterization of a Solution-Processable n-and-p Type Dopable Pyrrole-Bearing Conjugated Polymer Baran, Derya; Balan, Abidin; Esteban, Beatriz-Meana; Neugebauer, Helmut; Sariciftci, Niyazi Serdar; Toppare, Levent Kamil (Wiley, 2010-12-15) D-A-D-type polymers are of high interest in the field of photovoltaics and electrochromism. In this study we report the synthesis and electrochemical properties of PPyBT along with its photophysical properties and photovoltaic performance. PPyBT is soluble in common organic solvents and both n- and p-type dopable, which is a desired property for conjugated polymers. During electrochemistry studies, the onset potentials of the polymer were determined as +0.2V for oxidation and -1.4V for reduction. Using thes...
Fabrication of a Novel Polymeric Scaffold for Amperometric Laccase Biosensor Soylemez, Saniye; Bekmezci, Aybüke; Göker, Seza; Toppare, Levent Kamil (Wiley, 2019-11-14) Present work displays the preparation of an electrochemical biosensor using a conjugated polymer and laccase enzyme for catechol quantification in samples. The biosensing system is based on an enzyme immobilization on polymer modified graphite transducer surface. For that purpose, a random conjugated polymer, thienothiophene-benzoxadiazole-alt-benzodithiophene (BOTT), was coated onto a graphite electrode surface via drop casting method followed by immobilization of a biomolecule (laccase) for sensing experi...
Proquinoidal-Conjugated Polymer as an Effective Strategy for the Enhancement of Electrical Conductivity and Thermoelectric Properties Tam, Teck Lip Dexter; Ng, Chee Koon; Lim, Siew Lay; Yıldırım, Erol; Ko, Jieun; Leong, Wei Lin; Yang, Shuo-Wang; Xu, Jianwei (American Chemical Society (ACS), 2019-10-22) P-doping of conjugated polymers requires electron transfer from the conjugated polymer to the p-dopant. This implies that the highest occupied molecular orbital (HOMO) of the conjugated polymer has to be higher than the lowest unoccupied molecular orbital (LUMO) of the p-dopant. Although commonly used p-dopants such as 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ) have a low LUMO of -5.24 eV, most conjugated polymers used in high-performance field-effect transistors are donor- acceptor-type ...

Citation Formats

E. Yıldırım and M. Yurtsever, “Theoretical approach to the structural, electronic, and morphological properties of poly(E >-caprolactone) grafted polypyrroles,” MACROMOLECULAR RESEARCH, pp. 949–957, 2013, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/48127.