Fullerene binding effects in Al(III)/Zn(II) Porphyrin/Phthalocyanine photophysical properties and charge transport

Toward the search for new photosensitizers for DSSCs: theoretical study of both substituted Zn(ii) and Si(iv) phthalocyanines

“…These deviations are considered very small for TD-DFT calculations, where the accepted error in the literature is 0.2–0.7 eV. 44,57,71,72 Once the functional was selected, the spectra were obtained for each molecule, which showed the typical spectrum of phthalocyanines with a strong band (Q band) in the visible region and a weak band close to the UV region (B band).…”

“…, the cationic state is obtained using the optimized geometry of the ground state. 56,57 Furthermore, Δ G reg was calculated by eqn (3), where E redox corresponds to the energy of the redox potential of the electrolyte; in this case, we use I − /I 3 − (4.8 eV). All the above calculations were carried out using the Gaussian 09 software.…”

The p-Metal Porphyrins: from Specificity of Properties to Application in Medicine, Catalysis, and Optoelectronics

“…[110,111] Both the photophysical and charge transport properties of the dyads covalently bonding aluminum(III) meso-tatraphenylporphine/tetra-4-tert-butylphthalocyanine with 4-carboxyphenyl substituted fullero [60]pyrrolidine via the Al-O bond were studied in the work. [112] According to the photophysical behavior, the dyad with a major potential for DSSCs is porphyrin derivative. The zero bias conductance values of the dyad based on aluminum porphyrin calculated for dyads using molecular junctions with Au(111)-based electrodes is higher (4.22•10 -4 G 0 units) than for phthalocyanine derivative (1.6•10 -5 G 0 units).…”

“…[113][114][115] A fundamentally different type of combining the donor and acceptor parts in such dyads, which is the subject of the next section, is described in our works. [8,[116][117][118] Although the mentioned fragments are also linked through the group 13 element in the porphyrin complex, the bond between a metal atom and atom belonging to the fullerene part of the dyad has a coordination nature [117] rather than a covalent one [112] (Figure 4). The formation of the dyad and triad based on indium(III) meso-tetraphenylporphyrin and 1-methyl-2-(pyridin-4'-yl)-3,4-fullero [60]pyrrolidine, PyF (for the PM3 optimized structures, see SM, Figure S1) in chloroform was studied.…”

Donor–Acceptor Complexes of (5,10,15,20-Tetra(4-methylphenyl)porphyrinato)cobalt(II) with Fullerenes C60: Self-Assembly, Spectral, Electrochemical and Photophysical Properties

“…The modification of C 60 by pyridyl groups, when the pyridyl nitrogen atom donates its lone pair of electrons to the electron-deficient π-system of fullerene, is used in the control of electron-withdrawing properties (LUMO energy) of fullerene derivatives. Such modification also allows for the design of various donor-acceptor systems, providing the high efficiency of photoinduced separation of charges when irradiated with the visible light [19][20][21][22][23].…”