Ion-pair charge transfer complexes with intense near IR absorption: Syntheses, crystal structures, electronic spectra and DFT calculations

Yao, Bing-Qian; Sun, Jia-Sen; Tian, Zhengfang; Ren, Xiao‐Ming; Gu, Dawei; Shen, Lin; Xie, Jingli

doi:10.1016/j.poly.2008.06.008

Cited by 32 publications

(19 citation statements)

References 63 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The solvent effect (solvent = acetonitrile) with the CPCM model was included in calculation [28]. The ground state geometry of dyes attached to TiO 2 clusters was optimized with the same functional, and 6-31 (d) basis set for N, S, C, H, O, and LANL2DZ functional [29] for Ti. Electronic transitions of Dye/TiO 2 were calculated with TD-DFT//Cam-B3LYP and the same setup of basis set as the optimization.…”

Section: Calculated Methodsmentioning

confidence: 99%

Characterizations of Efficient Charge Transfer and Photoelectric Performance in the Cosensitization of Solar Cells

Liu

Lin

et al. 2018

Applied Sciences

View full text Add to dashboard Cite

Dyes D35 and XY1 for solar cells have been investigated theoretically with the quantum chemistry method and visualized 3D cube representation. Some important information (such as absorption spectra, molecular orbitals, reorganization energy, chemical reactivity, driving force of electron injection, light-harvesting efficiency, as well as the dipole moment, etc.) has been studied to explain the efficiency of dyes, and the visualized intramolecular and intermolecular charge transfer process and fast dynamic process of the interface electron transfer have been studied to estimate the strength of electron transfer in cosensitization. Calculated results indicated that the improved absorption spectra range, fast electron injection, and the larger dipole moment significantly promote the cosensitized solar cell efficiency in comparison with isolated Dye-Sensitized Solar Cells (DSSCs).

show abstract

Section: Calculated Methodsmentioning

confidence: 99%

Characterizations of Efficient Charge Transfer and Photoelectric Performance in the Cosensitization of Solar Cells

Liu

Lin

et al. 2018

Applied Sciences

View full text Add to dashboard Cite

show abstract

“…Full ground state geometry optimization of all dyes in vacuum was carried out through B3LYP hybrid functional [31,32] alone with 6-31G(d) basis set, while the ground state of all adsorbed dyes were obtained under the B3LYP/6-31G (LANL2DZ [33] for Ti atom) level. Frequency calculations were performed on the fully optimized geometries under the same level to ensure that the optimized geometry is located at the lowest point of the potential energy surface.…”

Section: Computational Detailsmentioning

confidence: 99%

Screening novel candidates and exploring design strategies for organic dye sensitizers with rigid π-linker: A theoretical study

Zhu

Liu

Geng

et al. 2015

Materials Chemistry and Physics

View full text Add to dashboard Cite

“…For novel magnetic behaviour, see: Ni et al (2004); Ren et al (2004). For a related [Ni(mnt) 2 ] 2À complex, see: Yao et al (2008). For the synthesis of the starting materials, see: Davison & Holm (1967); Duan et al (2011).…”

Section: Related Literaturementioning

confidence: 99%

Bis(4-dimethylamino-1-ethylpyridinium) bis(1,2-dicyanoethene-1,2-dithiolato-κ²S,S′)nickelate(II)

Zhou

Ren

2012

Acta Cryst E

Self Cite

View full text Add to dashboard Cite

The asymmetric unit of the title complex, (C9H15N2)2[Ni(C4N2S2)2], comprises one 4-dimethylamino-1-ethylpyridinium cation and one half of a [Ni(mnt)2]2− (mnt2− = maleonitriledithiolate) anion; the complete anion is generated by the application of a centre of inversion. The NiII ion is coordinated by four S atoms of two mnt2− ligands and exhibits a square-planar coordination geometry.

show abstract

Ion-pair charge transfer complexes with intense near IR absorption: Syntheses, crystal structures, electronic spectra and DFT calculations

Cited by 32 publications

References 63 publications

Characterizations of Efficient Charge Transfer and Photoelectric Performance in the Cosensitization of Solar Cells

Characterizations of Efficient Charge Transfer and Photoelectric Performance in the Cosensitization of Solar Cells

Screening novel candidates and exploring design strategies for organic dye sensitizers with rigid π-linker: A theoretical study

Bis(4-dimethylamino-1-ethylpyridinium) bis(1,2-dicyanoethene-1,2-dithiolato-κ²S,S′)nickelate(II)

Contact Info

Product

Resources

About

Ion-pair charge transfer complexes with intense near IR absorption: Syntheses, crystal structures, electronic spectra and DFT calculations

Cited by 32 publications

References 63 publications

Characterizations of Efficient Charge Transfer and Photoelectric Performance in the Cosensitization of Solar Cells

Characterizations of Efficient Charge Transfer and Photoelectric Performance in the Cosensitization of Solar Cells

Screening novel candidates and exploring design strategies for organic dye sensitizers with rigid π-linker: A theoretical study

Bis(4-dimethylamino-1-ethylpyridinium) bis(1,2-dicyanoethene-1,2-dithiolato-κ2S,S′)nickelate(II)

Contact Info

Product

Resources

About

Bis(4-dimethylamino-1-ethylpyridinium) bis(1,2-dicyanoethene-1,2-dithiolato-κ²S,S′)nickelate(II)