Theoretical Study of Gallium Phthalocyanine Dimer-Fullerene Complex for Photovoltaic Device

Oku, Takeo; Suzuki, Atsushi; Yamasaki, Yasuhiro

doi:10.4236/jmp.2011.29116

Cited by 8 publications

(2 citation statements)

References 14 publications

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“…[49] B3LYP [50][51][52] was employed with Pople's splitvalence 6-31G(d) basis set on C, H, N, O, F, Cl atoms and double-ζ quality basis set (LANL2DZ) [53][54][55] containing Hay and Wadt's effective core potential (ECP) on Ga owing to the good performance of B3LYP method in the calculations of GaPc complexes. [56] The atom-pairwise dispersion correction (D3) [57] with Becke-Johnson damping (BJ) [58] and geometrical counterpoise correction (gCP) [57a] was used for B3LYP functional. [59] The minima of the calculated structures were verified by analyzing the harmonic vibrational frequencies using analytical second derivatives.…”

Section: Computational Detailsmentioning

confidence: 99%

Gallium chloride phthalocyanines possessing 4‐(trifluoromethoxy)phenoxy units: Synthesis, characterization, and photophysicochemical investigations

Farajzadeh

Atmaca

Çınar

et al. 2021

J Chinese Chemical Soc

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This study reports synthesis of three new metallophthalocyanines namely 1(4),8(11),15(18),22(25)‐tetrakis‐(4‐(trifluoromethoxy)phenoxy) phthalocyaninato} Gallium chloride (1‐Ga), {2(3),9(10),16(17),23(24)‐tetrakis‐(4‐(trifluoromethoxy)phenoxy)phthalocyaninato} Gallium chloride (2‐Ga), and {2,3,9,10,17,18,23,24‐octakis‐(4‐(trifluoromethoxy)phenoxy)phthalocyaninato} Gallium chloride (3‐Ga). The newly synthesized macromolecules were characterized using different spectroscopic approaches, such as Fourier‐transform infrared (FT‐IR), ultraviolet–visible (UV–vis), and mass (MS) spectroscopy. Aggregation properties of the resulting compounds were studied at different concentrations ranging from 4 × 10−6 to 14 × 10−6 M. Density functional theory level computations were conducted to shed light on their electronic properties. The effect of the number and position of the substituent on photophysicochemical properties of the gallium chloride complexes (1‐Ga, 2‐Ga, and 3‐Ga) was studied for the examination of their performance as photosensitizer candidates in photodynamic therapy (PDT), comparatively. The complex 3‐Ga shows up the highest singlet oxygen quantum yield (ΦΔ = 0.87). The photophysical and photochemical features of the stated compounds are useful for PDT applications.

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Section: Computational Detailsmentioning

confidence: 99%

Gallium chloride phthalocyanines possessing 4‐(trifluoromethoxy)phenoxy units: Synthesis, characterization, and photophysicochemical investigations

Farajzadeh

Atmaca

Çınar

et al. 2021

J Chinese Chemical Soc

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“…In addition, semiempirical molecular orbital calculations and molecular mechanics calculations were performed for total-energy determination, in order to predict the structural stability of the clusters [21][22][23]. Figure 7a is a TEM image and electron diffraction patterns of BN nanoparticles with the size of 300 nm.…”

Section: Structures Of Nanoparticles With Fivefold Symmetrymentioning

confidence: 99%

Syntheses, Structures and Properties of Boron Nitride Nanoparticles

Oku¹

2015

Handbook of Nanoparticles

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Synthesis, structures, and properties of boron nitride (BN) nanoparticles and nanocapsules were reviewed. They were prepared by various synthetic methods, such as thermal annealing, chemical vapor deposition, and arc melting. The structural characterization was performed by X-ray diffraction, transmission electron microscopy, and theoretical calculations. The properties were also investigated and discussed. Multiply twinned nanoparticles were investigated for chemical vapor-deposited BN with hexagonal, rhombohedral, and cubic crystal systems. A process for mass production of magnetic nanoparticles encapsulated with BN nanolayers was developed. The nanocapsules exhibited soft magnetic properties and excellent oxidation resistances. These BN nanoparticle materials are expected as various applications for recording media, nanoelectronic devices, and sensors for biological devices with good protection against wear and oxidation.

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Synthesis, Structures and Properties of Boron Nitride Nanoparticles

Oku¹

2016

Handbook of Nanoparticles

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Theoretical Study of Gallium Phthalocyanine Dimer-Fullerene Complex for Photovoltaic Device

Cited by 8 publications

References 14 publications

Gallium chloride phthalocyanines possessing 4‐(trifluoromethoxy)phenoxy units: Synthesis, characterization, and photophysicochemical investigations

Gallium chloride phthalocyanines possessing 4‐(trifluoromethoxy)phenoxy units: Synthesis, characterization, and photophysicochemical investigations

Syntheses, Structures and Properties of Boron Nitride Nanoparticles

Synthesis, Structures and Properties of Boron Nitride Nanoparticles

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