Theoretical study on the structure and property relationship of the cationic conjugated polyelectrolytes

Sheng, Yinghong; Leszczyński, Jerzy; Nguyen, Thuc‐Quyen; Bamgbelu, Anu

doi:10.1007/s11224-007-9232-4

Cited by 6 publications

(8 citation statements)

References 15 publications

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“…Meanwhile, the monomer of PFBT was studied by the time-dependent density functional theory (TDDFT). This theoretical study indicates that the torsion angles between the fluorene and benzothiadiazole units of the CCP PFBT-X may influence both the spatial occupancy and electronic properties of PFBT …”

Section: Introductionmentioning

confidence: 87%

Effect of Stacking Interactions on the Spectra of the Monomer of PFBT: A Theoretical Study

Wang

Leszczyński

2009

J. Phys. Chem. A

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Conjugated polymers (CPs) contain one pi-conjugated backbone and functional groups that could be ionized in high dielectric media. These materials combine the semiconducting and photon harvesting properties of electronically delocalized polymers with the charge-mediated behavior of polyelectrolytes. CPs can be used as highly responsive optical sensors for chemical and biological targets. The density functional theory (DFT) and the time-dependent density functional theory (TDDFT) approach were employed to simulate the absorption and emission spectra of poly[9,9'-bis(6''-N,N,N-trimethylammonium)hexyl]fluorene-co-alt-4,7-(2,1,3-benzothiadiazole) dibromide] (PFBT) in the present study. The influences on the spectra of the monomer unit F(BT)F due to stacking with the fluorene (F) and 2,1,3-benzothiadiazole (BT) units have been explored. The results suggest that stacking lowers the excitation and emission energy, facilitating detections of the polymers.

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Section: Introductionmentioning

confidence: 87%

Effect of Stacking Interactions on the Spectra of the Monomer of PFBT: A Theoretical Study

Wang

Leszczyński

2009

J. Phys. Chem. A

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“…c. UV−vis Spectra Maximal Absorption. The TDDFT calculation at the B3LYP/6-31+G (d,p) level has been prove to reproduce reasonable excitation energies, 31 therefore the UV−vis Spectra of pyryliums and thiopyryliums were studied at the TDDFT/B3LYP/6-31G+(d,p) level using the B3LYP/ 6-31G(d) optimized structures. The solvent effect on UV−vis spectra were investigated using the CPCM polarizable conductor calculation model.…”

Section: Resultsmentioning

confidence: 99%

Computational Study on a HS^– Sensing Reaction Utilizing a Pyrylium Derivative

Sheng

Ren

2012

J. Phys. Chem. A

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In this paper, we present a comprehensive computational study on the hydrogen sulfide sensing mechanism in aqueous solution using a pyrylium derivative. The possible sensing mechanisms were investigated under the neutral condition and acidic condition in the gas phase and in aqueous solution. The pyrylium–thiopyrylium transformation under the neutral condition is thermodynamically unfavorable, while it is greatly facilitated in the acidic condition catalyzed by a hydronium cation. In addition, the UV–vis absorption maxima of pyryliums and thiopyryliums were investigated at the TDDFT/B3LYP/6-31G+(d,p) level. The red shift of absorption maximum from unsubstituted pyrylium and thiopyrylium to dimethylamino-subisituted pyrylium and thiopyrylium as well as the red shift seen in the pyrylium–thiopyrylium transformation is interpreted in terms of the molecular orbital theory.

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“…Structure and property relationship of the cationic conjugated polyelectrolytes, which are a new class of conjugated polymers, and conjugated polyelectrolytes with applications in many substantially different technologies is reported by Sheng et al [395]. Despite considerable interest in these species, there are few determinations of the enthalpy of formation of any conjugated polymer-indeed, only polyacetylene [396], polyaniline [397], carbyne [398], and poly(phenylacetylene) (and some copolymers thereof) [399] have seemingly been studied by experimentalists.…”

Section: Issuementioning

confidence: 99%

Interplay of thermochemistry and Structural Chemistry, the journal (volume 18, 2007) and the discipline

Ponikvar

Liebman

2008

Struct Chem

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In this study, we relate the contents of the journal Structural Chemistry for the calendar year 2007 and thermochemistry. The year's articles were briefly summarized and a thermochemical comment written to supplement them. Frequently questions were asked and future research was suggested.Keywords Structural Chemistry Á Thermochemistry Á Thermodynamics Á Enthalpy of formation Á Enthalpy of phase change Á Enthalpy of reaction As practiced disciplines, structural chemistry and thermochemistry are very often unrelated. In this study, these disciplines are linked as relations are explicitly made using the contents of the journal Structural Chemistry (Vol. 18) for the calendar year 2007 as a scaffold for our analysis, for our selected articles in the discipline of structural chemistry. These studies have been reviewed by us, where we give them a thermochemical flavor. While this commentary is most generally written in terms of brief summaries of literature papers involving enthalpies of formation and/or reaction, not uncommonly we raise questions and even suggest possible future research. We are not, however, going to give a thermochemical slant on book reviews, honorary dedications, and obituaries although these works will be cited in our text.As such, this article is a sequel to our earlier related reviews of Structural Chemistry for the calendar years 2000 through 2004 [1-5]. Reviews for 2005 and 2006 are currently being prepared. Issue 1In the first article in the first issue of Structural Chemistry for 2007, Hargittai [6] asserted that while research is currently usually carried out in big groups, the most important ideas, observations and discoveries still belong to individuals who have to bring down dogmas or open entirely new areas in science. This may bring solace to the thermochemical community in which research groups are generally small, and the number of new practitioners sadly few.In the past decade, the crystal engineering of multidimensional arrays and networks containing metal ions has achieved considerable progress because of the increased interest in the potential utility of these compounds as zeolite-like materials [7-11], catalysts [12], or magnetic materials [13][14][15]. The thermochemistry of these species is complicated by their inherent complexity: however, estimation approaches of their key thermochemical quantities are increasingly reliable [16]. In the second article of this issue, by Wang et al. [17], the versatility of malonate dianion as a ligand for the construction of extended networks with different topologies dependent on the coordination geometry of the metal ion was discussed. The synthesis and structure of a novel malonate-bridged copper(II) compound in which copper(II) ions have two different coordination environments in a novel three-dimensional (3D) network was described. Metal malonates have been studied from a

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Theoretical study on the structure and property relationship of the cationic conjugated polyelectrolytes

Cited by 6 publications

References 15 publications

Effect of Stacking Interactions on the Spectra of the Monomer of PFBT: A Theoretical Study

Effect of Stacking Interactions on the Spectra of the Monomer of PFBT: A Theoretical Study

Computational Study on a HS^– Sensing Reaction Utilizing a Pyrylium Derivative

Interplay of thermochemistry and Structural Chemistry, the journal (volume 18, 2007) and the discipline

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Theoretical study on the structure and property relationship of the cationic conjugated polyelectrolytes

Cited by 6 publications

References 15 publications

Effect of Stacking Interactions on the Spectra of the Monomer of PFBT: A Theoretical Study

Effect of Stacking Interactions on the Spectra of the Monomer of PFBT: A Theoretical Study

Computational Study on a HS– Sensing Reaction Utilizing a Pyrylium Derivative

Interplay of thermochemistry and Structural Chemistry, the journal (volume 18, 2007) and the discipline

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Product

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Computational Study on a HS^– Sensing Reaction Utilizing a Pyrylium Derivative