Polymorphism and Structural Transition around 54 °C in Regioregular Poly(3-hexylthiophene) with High Crystallinity As Revealed by Infrared Spectroscopy

Yuan, Yuan; Zhang, Jianming; Sun, Jiaqian; Hu, Jian; Zhang, Tongping; Duan, Yongxin

doi:10.1021/ma2017106

Cited by 99 publications

(112 citation statements)

References 44 publications

(95 reference statements)

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“…The relatively small interlayer spacing in Form II indicates the interdigitation of alkyl side chains. Recently, another crystal structure named Form I 0 has been reported [51][52][53]. This new crystal structure is closely related to that of the common Form I.…”

Section: Samplementioning

confidence: 72%

Control over the photophysical properties of nanoparticles of regioregular poly(3-octylthiophene) using various poor solvents

Potai

Traiphol

2015

Synthetic Metals

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Section: Samplementioning

confidence: 72%

Control over the photophysical properties of nanoparticles of regioregular poly(3-octylthiophene) using various poor solvents

Potai

Traiphol

2015

Synthetic Metals

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“…The formation of PMT films on the surface of ITO/rGO electrodes was characterized by RAIR spectroscopy.T he vibration of methylg roups at 1378 cm À1 and the out-of-plane deformation mode of C b ÀHa ta bout 830 cm À1 [10] were detected for both pure MT and ITO/rGO/PMT film samples, but not observed for ITO/rGO films (see the SupportingI nformation, Figure S3), and the out-of-plane CÀHd eformation vibrations (d CH ) at 784 and 687 cm À1 [11] were detected for pure MT,b ut not for ITO/rGO/PMT film samples, indicating the successfule lectropolymerization of MT into PMT films on the ITO/rGOe lectrode surface.…”

Section: Resultsmentioning

confidence: 99%

A Resettable Keypad Lock with Visible Readout Based on Closed Bipolar Electrochemistry and Electrochromic Poly(3‐methylthiophene) Films

Wang

Liu

2016

Chemistry A European J

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A closed bipolar electrode (BPE) system was developed with electrochromic poly(3-methylthiophene) (PMT) films electropolymerized on the ITO/rGO electrode as one pole of BPE in the reporting reservoir and the bare ITO electrode as another pole of BPE in the analyte reservoir, in which rGO represents reduced graphene oxide. Under a suitable driving voltage (Vtot), the electrochemical reduction/oxidation of electroactive probes, such as H2O2/glutathione (Glu), in the analyte reservoir could induce the reversible color change of PMT films in the reporting reservoir between blue and red. Based on this, a keypad lock with H2O2 , Glu, and Vtot =-3.0 V as the three inputs and the color change of PMT films as the visible output was established. This system was easily operated and did not need to synthesize the complex compounds or DNA molecules. The security system was easy to reset and could be used repeatedly.

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“…Common experiments used to validate electronic simulations include ultraviolet photoelectron spectroscopy (UPS) [43,44], ultraviolet-visible spectroscopy (UV-vis) [45][46][47] and infrared spectroscopy (IR) [46,48,49]. Each experiment validates a different observable of the DFT calculation.…”

Section: Density Functional Theorymentioning

confidence: 99%

“…This is difficult to reproduce with DFT; it is difficult to assign meaning to excited orbitals in DFT, as the theorems of DFT hold for the ground state only [50]. IR spectroscopy measures symmetry allowed molecular vibrations, which can be accurately simulated by finding the eigenvalues of the a matrix of interatomic force constants [48,49].…”

Section: Density Functional Theorymentioning

confidence: 99%

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Modeling organic electronic materials: bridging length and time scales

Harrelson

Moulé

Faller

2017

Molecular Simulation

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Organic electronics is a popular and rapidly growing field of research. The optical, electrical and mechanical properties of organic molecules and materials can be tailored using increasingly well controlled synthetic methods. The challenge and fascination with this field of research is derived from the fact that not only the chemical identity, but also the spatial arrangement of the molecules critically affects the performance of the material. Thus synthetic, fabrication, characterisation and computational scientists need to work closely to relate a materials performance in a device to the molecular details that cause and optimise that performance. For computational scientists in particular, the need to relate macroscopic device performance to details of molecular electronic structure brings challenges in methodology due to the need to bridge many orders of time and length scales. This article provides a survey of computational methods applied to multiple-length and time scale problems in organic electronic materials. Here we seek to highlight a few particular approaches that expand the simulation toolbox. ARTICLE HISTORY

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Polymorphism and Structural Transition around 54 °C in Regioregular Poly(3-hexylthiophene) with High Crystallinity As Revealed by Infrared Spectroscopy

Cited by 99 publications

References 44 publications

Control over the photophysical properties of nanoparticles of regioregular poly(3-octylthiophene) using various poor solvents

Control over the photophysical properties of nanoparticles of regioregular poly(3-octylthiophene) using various poor solvents

A Resettable Keypad Lock with Visible Readout Based on Closed Bipolar Electrochemistry and Electrochromic Poly(3‐methylthiophene) Films

Modeling organic electronic materials: bridging length and time scales

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