Theoretical investigation of substitution and end-group effects on poly(p-phenylene vinylene)s

Zheng, Chao; Pan, Jing-Fang; Chen, RunFeng; Wang, Yan; Huang, Wei

doi:10.1007/s11426-013-4996-4

Cited by 7 publications

(4 citation statements)

References 34 publications

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“…In all calculations, planar conformation was adopted, based on the fact that torsion angles are essentially very small at their ground states according to our calculations on the similar structures. 14 In addition, ring torsion is not a major factor in this study and coplanar conformations were successfully used in many calculations on the conjugated poly(p-phenylene vinylene) (PPV) and its derivatives at their ground and the excited states. 15 Geometrical optimization of the ground (S 0 ) and excited states as well as the lowest transition energy calculations were directly carried out by coupling the AM1 formalism to a CI scheme incorporated in AMPAC 6.55 (Semichem Inc., Shawnee, Kansas, USA) package.…”

Section: Theoretical Methodologymentioning

confidence: 99%

Solvation effects on the ground and excited states of p–n diblock-conjugated polymers

Zheng

Wang

Chen

et al. 2014

High Performance Polymers

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A semiempirical study was carried out to give theoretical insights of the solvation effects on the absorption and emission wavelength of oxadiazole-containing p–n diblock-conjugated polymers at both ground and excited states on the basis of experimental results. The Conductor-like Screening Model was used to calculate the absorption and emission wavelengths of the carefully designed model molecules in solvents with different dielectric constants (approximately ∊ = 1–35) from the optimized ground states and the lowest excited states by coupling AM1 formalism to the new configuration interaction scheme. The calculated results agree well with the experimental observations of the corresponding polymers. The geometrical modifications, charge changes upon photoexcitation, frontier orbital distributions, and dipoles of the two model molecules were investigated and discussed to explain the different solvation behavior of the corresponding diblock copolymers. The different charge-transfer behavior was suggested to be the major factor that causes the varied solvation effects of the p–n diblock molecular systems at excited states upon photoluminescence. These findings may provide important insights at the molecular level for selectively tuning the solvatochromic properties of p–n diblock-conjugated polymers for practical applications.

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Section: Theoretical Methodologymentioning

confidence: 99%

Solvation effects on the ground and excited states of p–n diblock-conjugated polymers

Zheng

Wang

Chen

et al. 2014

High Performance Polymers

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“…To calculate such molecules, semi-empirical methods, the ab initio method, and a method based on density functional theory (DFT), have been developed and various applications of these methods have been presented. 8,9 Semiempirical methods can only be applied to molecules containing elements that have been parameterised, while DFT methods are generally applicable (apart from technical considerations such as basis set availability).…”

Section: Introductionmentioning

confidence: 99%

“…However, the PPP method was originally designed for the planar π‐electron system, neglecting all σ‐electrons, and it is difficult to apply to non‐planar systems, molecules containing hydrogen bonds, or to n‐π* transitions. To calculate such molecules, semi‐empirical methods, the ab initio method, and a method based on density functional theory (DFT), have been developed and various applications of these methods have been presented 8,9 . Semi‐empirical methods can only be applied to molecules containing elements that have been parameterised, while DFT methods are generally applicable (apart from technical considerations such as basis set availability).…”

Section: Introductionmentioning

confidence: 99%

Comparison of semi‐empirical and density functional approaches for the colour and constitution of anthraquinone dyes using X‐ray structure

Hwang

Kim

Matsumoto

2022

Coloration Technology

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Theoretical calculations with density functional theory, semi-empirical PM5 random phase approximation and Zerner's intermediate neglect of differential overlap CI were carried out for various amino and hydroxy anthraquinones using X-ray structure data. Comparing quantum chemical calculation results based on X-ray structure, the PM5 random phase approximation method was the most promising for the prediction of λ max for anthraquinone dyes among the computational methods studied here. From the results of calculated gross population, p z , it was found that the value of p z using the time-dependent density functional theory method was greater than the values calculated by semi-empirical methods. The overestimation of p z could be attributed to the incorrect density functional theory calculation results. The results of PM5 random phase approximation-calculated oscillator strength and torsion angle showed reasonable agreement with the observed results for sterically hindered anthraquinone dyes.

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“…Based on this, this paper discusses the relation of all elements of the water cycle and the water budget relationship in northeast China, attempting to provide more accurate reference information for summer precipitation predictions over the northeast based on our existing summer rainfall prediction methods. [13][14][15][16][17][18][19][20][21][22][23]…”

Section: Introductionmentioning

confidence: 99%

Spatiotemporal characteristics and water budget of water cycle elements in different seasons in northeast China

Zhou

Zhao

et al. 2015

Chinese Phys. B

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Theoretical investigation of substitution and end-group effects on poly(p-phenylene vinylene)s

Cited by 7 publications

References 34 publications

Solvation effects on the ground and excited states of p–n diblock-conjugated polymers

Solvation effects on the ground and excited states of p–n diblock-conjugated polymers

Comparison of semi‐empirical and density functional approaches for the colour and constitution of anthraquinone dyes using X‐ray structure

Spatiotemporal characteristics and water budget of water cycle elements in different seasons in northeast China

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