Structural and electronic properties of poly(fluorene–vinylene) copolymer and its derivatives: Time-dependent density functional theory investigation

Meeto, Wichanee; Suramitr, Songwut; Vannarat, Sornthep; Hannongbua, Supa

doi:10.1016/j.chemphys.2008.02.025

Cited by 31 publications

(28 citation statements)

References 40 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…All calculations were done using Turbomole version 5.762 program packages, running on Linux 3.4 GHz PC. In this work, the properties (excitation energy, fluorescence energy, and radiative lifetime) of a series of oligomers with increasing chain length were calculated following by extrapolation to infinite chain length 35, 47, 49, 51–53, 55, 60…”

Section: Methodsmentioning

confidence: 99%

“…However, due to the computational cost of CIS applied to oligomers, this method is able to use for only monomer in many applications 45–50. Thus, in this study, the lowest singlet excited state optimization of (FP) n , n = 1–4 were investigated using TD‐B3LYP, which has been acceptable and successfully applied for polymer molecules 51‐56. Finally, fluorescence energies and radiative lifetimes are also predicted.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Excited state properties, fluorescence energies, and lifetimes of a poly(fluorene‐phenylene), based on TD‐DFT investigation

Chidthong

Hannongbua

2009

J Comput Chem

View full text Add to dashboard Cite

The structural and electronic properties of fluorene-phenylene copolymer (FP)(n), n = 1-4 were studied by means of quantum chemical calculations based on density functional theory (DFT) and time dependent density functional theory (TD-DFT) using B3LYP functional. Geometry optimizations of these oligomers were performed for the ground state and the lowest singlet excited state. It was found that (FP)(n) is nonplanar in its ground state while the electronic excitations lead to planarity in its S(1) state. Absorption and fluorescence energies were calculated using TD-B3LYP/SVP and TD-B3LYP/SVP+ methods. Vertical excitation energies and fluorescence energies were obtained by extrapolating these values to infinite chain length, resulting in extrapolated values for vertical excitation energy of 2.89 and 2.87 eV, respectively. The S(1) <-- S(0) electronic excitation is characterized as a highest occupied molecular orbital to lowest unoccupied molecular orbital transition and is distinguishing in terms of oscillator strength. Fluorescence energies of (FP)(n) calculated from TD-B3LYP/SVP and TD-B3LYP/SVP+ methods are 2.27 and 2.26 eV, respectively. Radiative lifetimes are predicted to be 0.55 and 0.51 ns for TD-B3LYP/SVP and TD-B3LYP/SVP+ calculations, respectively. These fundamental information are valuable data in designing and making of promising materials for LED materials.

show abstract

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Excited state properties, fluorescence energies, and lifetimes of a poly(fluorene‐phenylene), based on TD‐DFT investigation

Chidthong

Hannongbua

2009

J Comput Chem

View full text Add to dashboard Cite

show abstract

“…These include theoretical studies done using semiempirical, ab initio and density functional theory (DFT) methods, focusing on the electronic properties based on the ground-state equilibrium geometries [7][8][9][10]. Among them, the DFT approach and its time-dependent (TD) extension [11] for the excited states have been successfully demonstrated in investigations of optical and electronic properties of moderate to large organic conjugated oligomers [12].…”

Section: Introductionmentioning

confidence: 98%

Effects of the CN and NH2 substitutions on the geometrical and optical properties of model vinylfluorenes, based on DFT calculations

Meeto

Suramitr

Lukeš

et al. 2010

Journal of Molecular Structure: THEOCHEM

View full text Add to dashboard Cite

“…[7][8][9][10] Whereas some investigations provided an underestimated prediction when compared to the experiment. [1,5,[11][12] On the basis of excited structures, the fluorescence energies of (FPyr) n were calculated by TD-B3LYP/SVP and 978-1-4244-3544-9/10/$25.00 ©2010 IEEE TD/B3LYP/SVP+, respectively. The results found that the predicted fluorescence energies (E flu ) calculated from TD-B3LYP/SVP and TD/B3LYP/SVP+ are 1.87 and 1.85 eV, respectively.…”

Section: Introductionmentioning

confidence: 99%

Structural and electronic properties of poly(fluorene-pyrrole) copolymer: Time dependent density functional theory investigation

Chidthong

Maitarat

Hannongbua

2010

2010 3rd International Nanoelectronics Conference (INEC)

View full text Add to dashboard Cite

The structural and electronic properties of FluorenePyrrole copolymer (FPyr) n n=1-4 were theoretically investigated. Geometry optimizations of this oligomer were calculated at the B3LYP/SVP and TD-B3LYP/SVP for the ground state and the first lowest excited state, respectively. The obtained results found that (FPyr) n is non-planar structure in its ground state whereas completely planarity in the S 1 state. The lowest excitation energy of this oligomer carried out at the TD-B3LYP/SVP and TD-B3LYP/SVP+ are 2.25 and 2.23 eV, respectively. The S 1 S 0 electronic transition is characterized as the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO) transition which dominated in terms of oscillator strength. The fluorescence energy of (FPyr) n calculated by TD-B3LYP/SVP and TD-B3LYP/SVP+ are 1.87 and 1.85 eV, respectively and the predicted radiative lifetimes are 0.86 and 0.89 ns, respective. These structural and electronic properties can be useful in designing of novel conducting polymer materials.

show abstract

Structural and electronic properties of poly(fluorene–vinylene) copolymer and its derivatives: Time-dependent density functional theory investigation

Cited by 31 publications

References 40 publications

Excited state properties, fluorescence energies, and lifetimes of a poly(fluorene‐phenylene), based on TD‐DFT investigation

Excited state properties, fluorescence energies, and lifetimes of a poly(fluorene‐phenylene), based on TD‐DFT investigation

Effects of the CN and NH2 substitutions on the geometrical and optical properties of model vinylfluorenes, based on DFT calculations

Structural and electronic properties of poly(fluorene-pyrrole) copolymer: Time dependent density functional theory investigation

Contact Info

Product

Resources

About