Absorption spectra of recently synthesised organic dyes: A TD‐DFT study

Jacquemin, Denis; Preat, Julien; Perpète, Éric A.; Adamo, Carlo

doi:10.1002/qua.22539

Cited by 26 publications

(19 citation statements)

References 42 publications

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“…It is a powerful tool with low computational cost. Jacquemin, Preat, Perpéte and Adamo have published a series of works on various organic dyes concerning the weakness and strength of TDDFT as well as the efficiency, and reliability of DFT functionals for spectroscopic calculations [31][32][33][34][35][36][37][38][39][40]. The calculated transition energies of many organic dyes including cyanines with TDDFT are in good agreement with experiment although some limitations of TDDFT such as extended p systems [41,42], Rydberg states [43,44], double excitations [45][46][47], and charge transfer [48][49][50] …”

Section: Introductionmentioning

confidence: 63%

A computational study on the excited state properties of a cationic cyanine dye: TTBC

Karaca

Elmaci

2011

Computational and Theoretical Chemistry

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a b s t r a c tThe ground and excited state behaviors of a biologically important mitochondria selective dye, 5,5 0 ,6,6 0 -tetrachloro-1,1 0 ,3,3 0 -tetraethyl-benzimidazolo carbocyanine (TTBC), were investigated in order to give useful information related to the enhancement of its electronic and optical properties. DFT and TDDFT levels of theory with different functionals and basis sets were used. The results obtained by using PBEPBE/6-31+G(d,p)/C-PCM are in good agreement with the experiments. The potential energy surface sections of TTBC were explored and the geometry optimized in the first excited state, S 1 , to analyze the fluorescence spectrum of the dye. There are two distinct minima on the S 1 surface, one located near the ground state geometry and an energetically favorable twisted geometry, having a charge transfer character. The observation of similar ground and excited state dipoles as well as solvent-independent fluorescence and absorption wavelengths reveals that there is no competition between the two minima; the emission is dominantly coming from the more planar configuration.

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Section: Introductionmentioning

confidence: 63%

A computational study on the excited state properties of a cationic cyanine dye: TTBC

Karaca

Elmaci

2011

Computational and Theoretical Chemistry

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“…Frequencies were calculated and checked to make sure that all frequencies were positive. Electronic spectra were calculated using TD‐DFT, based on the procedure previously outlined by Jacquemin et al The geometry‐optimized structures were used in the TD‐DFT calculations, with the PBE0 functional, and the same basis‐set and solvent effects as in the geometry optimization. The adiabatic approximation of time dependent DFT was used to solve for 60 singlet excited states .…”

Section: Methodsmentioning

confidence: 99%

Conjugated polymer with rigid donor poly(para-divinylphenylamino) backbone and pendant cyanoacetic acid acceptor for dye sensitized solar cells

Fang

Keinan

et al. 2014

J. Polym. Sci. Part A: Polym. Chem.

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A donor backbone [poly(para-divinylphenylamino)]-acceptor (cyanoacetic acid side group) type conjugated polymer (P2) has been synthesized and used as the active material for dye-sensitized solar cells. DFT calculation shows that the insertion of vinyl link in the polymer backbone leads to a planar structure in P2 and changes the excited state significantly. Photoelectrochemical cells based on the DSSC format were fabricated using the polymers as sensitizers. The cell constructed using P2 exhibits a considerably high peak IPCE and J-V response, with an overall power conversion efficiency of 3.67%.

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“…This method, which is widely applied to study the UV/Vis spectra of conjugated organic compounds, provides a robust and efficient description of the low-lying molecular states. [41][42][43] Electronic excitations were evaluated with the B3LYP functional combined with the 6-31G(d) and 6-311 + +G(d,p) basis sets by using the previously optimized geometries. For open-shell species, the hS 2 i values of the groundstate Kohn-Sham determinant obtained with the B3LYP functional lie in the range of 0.75-0.79, that is, the spin contamination is small.…”

Section: Wwwchemphyschemorgmentioning

confidence: 99%

Properties of Oligothiophene Dendrimers as a Function of Molecular Architecture and Generation Number

et al. 2012

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Density functional and time-dependent density functional calculations using the B3LYP method combined with the 6-31G(d) and 6-311++G(d,p) basis sets are performed on symmetric and unsymmetric all-thiophene dendrimers containing up to 45 thiophene rings. Calculations consider both the neutral and the oxidized states of each dendrimer. The results are used to examine the molecular geometry, the ionization potential, the lowest π-π* transition energy, and the shape of the frontier orbitals. The molecular and electronic properties of these systems depend not only on the number of thiophene rings, as typically occurs for linear oligothiophenes, but also on their symmetric/unsymmetric molecular architecture. Two mathematical models developed to predict the lowest π-π* transition energy of all-thiophene dendrimers that are inaccessible to quantum mechanical calculations are tested on a dendrimer with 90 thiophene rings.

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Absorption spectra of recently synthesised organic dyes: A TD‐DFT study

Cited by 26 publications

References 42 publications

A computational study on the excited state properties of a cationic cyanine dye: TTBC

A computational study on the excited state properties of a cationic cyanine dye: TTBC

Conjugated polymer with rigid donor poly(para-divinylphenylamino) backbone and pendant cyanoacetic acid acceptor for dye sensitized solar cells

Properties of Oligothiophene Dendrimers as a Function of Molecular Architecture and Generation Number

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