The electronic structures and excitation properties of three meso-pentafluorophenyl substituted zinc porphyrin–fullerene dyad

Lu, Xiao-Juan; Zhang, Cai‐Rong; Yu-jie, Shen; Wu, Yi-nan; Liu, Zi‐Jiang; Chen, Hongshan

doi:10.1016/j.molstruc.2018.07.018

Cited by 13 publications

(3 citation statements)

References 63 publications

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“…The related MOs are listed in Figure . All the excited states listed in Table exhibit a hybridization of the CT and local excitation (LE), which could generate synergistic enhancement effects for the CT . The importance of CT and LE hybridization was discussed by Yang et al , The S1 states of C276, C277, and C278 corresponding to the λ max were dominated by HOMO → LUMO transition configurations.…”

Section: Resultsmentioning

confidence: 99%

Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells

Zhang

et al. 2020

J. Phys. Chem. A

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Due to the role of dyes in dye-sensitized solar cells (DSSCs), designing novel dye sensitizers is an effective strategy to improve the power conversion efficiency. To this end, the fundamental issue is understanding the sensitizer's trilateral relationship among its molecular structure, optoelectronic properties, and photovoltaic performance. Considering the good performance of N-annulated perlyene dye sensitizers, the geometries, electronic structures, and excitations of the selected representative organic dye sensitizers C276, C277, and C278 as well as dyes adsorbed on TiO 2 clusters were calculated in order to investigate the relationship between molecular structures and properties. It was found that fusing thienyl to N-annulated perlyene can elevate the highest occupied molecular orbital (HOMO) energy, reduce the orbital energy gap, increase the density of states, expand the HOMO to the benzothiadiazole moiety, enhance the charge transfer excitation, elongate the fluorescence lifetime, amplify the light harvesting efficiency, and induce a red-shift of the absorption spectra. The transition configurations and molecular orbitals of the dye-adsorbed systems support that the electron injection in DSSCs based on these dyes is a fast mode. Based on extensive analysis of the electronic structures and excitation properties of these dye sensitizers and the dye-adsorbed systems, we present new quantities as open-circuit voltage and short-circuit current density descriptors that celebrate the quantitative bridge between the photovoltaic parameters and the electronic structurerelated properties in order to expose the relationship between properties and performance. The results of this work are critical for the design of novel dye sensitizers for solar cells.

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Section: Resultsmentioning

confidence: 99%

Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells

Zhang

et al. 2020

J. Phys. Chem. A

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“…In the moment, different authors use all possible principles for the formation of porphyrin–fullerene dyads, namely, covalent and donor–acceptor bonding, coprecipitation, complex formation with partial and complete electron transfer, π–π stacking, and the formation of radical salts. [ 131–135 ] Molecular complexation studied on available ZnP or MPc [ 25,39,136–148 ] shows higher efficiency compared with covalent C–C bonding in the vast majority of works in photovoltaics. It is distinctly shown in the work [ 149 ] that the azulenocyanine moiety in the covalent Zn–azulenocyanine‐C 60 dyad shuts down the electron transfer, whereas axial bonding in this system evokes good electronic coupling between the excited state electron donor and the ground state electron acceptor.…”

Section: The Relevance Of Mpxs For Sm‐oscsmentioning

confidence: 99%

Recent progress in organometallic porphyrin‐based molecular materials for optical sensing, light conversion, and magnetic cooling

Ломова

2021

Applied Organom Chemis

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We present the review of fundamental parameters and properties of metalloporphyrins/phthalocyanines with axial covalent M-O/M-N bonds (M is a metal atom in the oxidation degree more than 2+) for use in the development of the chemistry of molecular materials. The porphyrin complexes covalently bonded along the axial axis are differed by the high oxidation state of a metal atom and related heightened axial reactivity compared with the corresponding derivatives of two charged metal cations, applications of which in both scientific studies and practical areas are most widely reflected in publications. The selection of chemical structures of the 3d, 4d, 5d, and 4f metal derivatives of porphyrins/phthalocyanines and study of their properties promising in the detection of bioactive organic bases, optoelectronics (active components of allsmall molecular organic solar cells), and spintronics (room-temperature magnetocaloric materials) are detailed in the article. The results of the first critical analysis of this topic in the review and the insight into chemical structure effects in the function of MPXs/MPcXs as molecular materials will contribute to further development of their organometallic chemistry.

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“…The choice of such substituents in the composition of fullerenes is undoubtedly important for the synthesis of promising supramolecules. Therefore, different dyads, triads, and polyads based on fullerene molecules and organic donors (porphyrins, phthalocyanines, BODIPYs, ferrocene) have attracted great interest in the past decade. − …”

Section: Introductionmentioning

confidence: 99%

N Basicity of Substituted Fullero[60]/[70]pyrrolidines According to DFT/TD-DFT Calculations and Chemical Thermodynamics

et al. 2021

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The basicity thermodynamic parameters of pyridyl/imidazolesubstituted fullero[60]/ [70]pyrrolidines with respect to N heteroatoms in dichloromethane, which are necessary both to deepen insight into aromaticity "neque levia" and to create supramolecular chemical structures for application, are obtained and discussed in this work. Because of the presence of a chromophore in the molecules, the acid−base reactions of three C 60 derivatives functionalized in different ways and one C 70 derivative are studied using spectrophotometric titration with trifluoroacetic acid. The dependence of the pK values determined using the data on Hammett's acidity functions, H 0 , for a binary nonaqueous solvent on the molecule's chemical structure is shown. Density functional theory (DFT) and timedependent DFT (TD-DFT) at the B3LYP/6-311G(d,p) level were used for the optimization of the fullerene derivative structures and modeling of their UV−vis spectra. The pK BH + values of substituted fullero[60]/[70]pyrrolidines are predicted by quantum-chemical calculations.

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The electronic structures and excitation properties of three meso-pentafluorophenyl substituted zinc porphyrin–fullerene dyad

Cited by 13 publications

References 63 publications

Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells

Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells

Recent progress in organometallic porphyrin‐based molecular materials for optical sensing, light conversion, and magnetic cooling

N Basicity of Substituted Fullero[60]/[70]pyrrolidines According to DFT/TD-DFT Calculations and Chemical Thermodynamics

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