Theoretical study of geometrical and electronic structures of new π-conjugated poly (arylene vinylene) analogs

Hong, Sup; Kwon, Sangjin; Kim, Shi C.

doi:10.1016/s0379-6779(96)03786-1

Cited by 2 publications

(1 citation statement)

References 57 publications

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“…It also allows designing of functionalized moieties having synergistic properties of both monomers [ 12,13 ]. Copolymers of cyclodiborazane dithiafulvene [ 14 ], p-phenylene vinylenes [ 2 ], carbazole-quinoline, phenothiazine-quinoline [ 15,16 ], o-aminophenol [ 17 ], o-methoxyanilene [ 18,19 ], o-toluidine, 1-naphthylamine [ 20 ], ethyl aniline [ 21,22 ], carbazole [ 23–25 ] have been widely reported in literature.…”

Section: Introductionmentioning

confidence: 99%

Tuning the optical properties of poly(o-phenylenediamine-co-pyrrole) via template mediated copolymerization

Jadoun

Biswal

Riaz

2018

Designed Monomers and Polymers

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Tailoring of conjugated monomers via copolymerization is a facile method to obtain tunable spectral, morphological and optical properties. To investigate the effect of copolymerization of pyrrole with o-phenylenediamine on the optoelectronic properties of the synthesized copolymers, the present work reports the synthesis of copolymers of o-phenylenediamine with pyrrole with varying mol ratios via chemical polymerization in methylene blue (MB) medium. Copolymerization was confirmed by Fourier transform infrared spectroscopy and ultraviolet-visible studies. Ultraviolet-visible spectroscopy revealed variation in the optical properties with the change in the monomer ratio. Fluorescence studies showed that the copolymer containing 80% poly(o-phenylenediamine) revealed highest quantum yield among all the copolymers. The emission color could therefore be tuned by careful selection of narrow band co-monomers, which could help in designing tunable fluorescence emitting materials for potential application in OLED devices.

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Section: Introductionmentioning

confidence: 99%

Tuning the optical properties of poly(o-phenylenediamine-co-pyrrole) via template mediated copolymerization

Jadoun

Biswal

Riaz

2018

Designed Monomers and Polymers

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Modulation of electronic structures of thienylene vinylene oligomers by substituents and solvents: ground and excited states

Meng

Jiang

Wang

et al. 2008

J of Physical Organic Chem

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The effects of substituents on the electronic structures of di(thienylene vinylene) (2TV) in ground and excited states are studied using density functional theory (DFT) and time-dependent DFT (TD-DFT), respectively. A representative set of electron donating groups (amino, methoxy and methyl) and withdrawing groups (acetylene, cyano and nitro) are introduced on the vinylene and thienyl moieties to investigate the influence of substituents. Bulk solvent effects are also taken into account by means of the polarizable continuum model (PCM). In contrast to the aromatic structures of 2TV and its derivatives in their ground (S 0 ) states, the electronic structures of first singlet excited (S 1 ) states are rather delocalized. The electron-donating/withdrawing capability, position and number of substituents are important factors in tuning the vertical S 0 ! S 1 absorption energies and S 1 ! S 0 emission energies of 2TV derivatives. The NO 2and NH 2 -substituents exert significant effects on the geometries of both ground and excited states and hence the absorption and photoluminescence (PL) emission spectra. The solvent polarity introduces modest influence on the excitation energies for most of the 2TV derivatives. But the absorption and PL emission spectra of nitro-substituted 2TV exhibit noticeable red shifts as the medium polarity increases.ELECTRONIC STRUCTURES OF 2TV OLIGOMERS a The DFT and TD-DFT calculations were performed in TURBOMOLE package. b The shifts of transition energies for series 2-3 with respect to 2TV (1) are provided in parentheses. c Attempts to optimize the excited-state geometries of 2a and 2d using TD-DFT method at the B3LYP/TZVP level failed due to instabilities in their DFT reference wave functions. Figure 6. Solvent shifts of (a) S 0 ! S 1 absorption and (b) S 1 ! S 0 emission spectra of ring-substituted 2TV derivatives by NO 2 group, 3f, with increasing the solvent polarity. The data were obtained from TD-DFT/PCM calculations at the B3LYP/6-31þG * level

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Theoretical study of geometrical and electronic structures of new π-conjugated poly (arylene vinylene) analogs

Cited by 2 publications

References 57 publications

Tuning the optical properties of poly(o-phenylenediamine-co-pyrrole) via template mediated copolymerization

Tuning the optical properties of poly(o-phenylenediamine-co-pyrrole) via template mediated copolymerization

Modulation of electronic structures of thienylene vinylene oligomers by substituents and solvents: ground and excited states

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