Interactions of Porphyrins with Low-Dimensional Carbon Materials

Basiuk, Vladimir A.; Contreras‐Torres, Flavio F.; Bassiouk, María; Basiuk, Elena V.

doi:10.1166/jctn.2009.1187

Cited by 13 publications

(10 citation statements)

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“…The noncovalent functionalization of carbon nanotubes (CNTs) with aromatic polyazamacrocyclic compounds, usually represented by porphyrins, phthalocyanines, and their transition metal complexes, is a subject of significant research effort with an emphasis on photovoltaic applications [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16]. This widely employed functionalization technique is based on noncovalent (first of all π-π) interactions between the interacting components.…”

Section: Introductionmentioning

confidence: 99%

Interaction of a Ni(II) tetraazaannulene complex with elongated fullerenes as simple models for carbon nanotubes

Henao-Holguín

Basiuk

2015

J Mol Model

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Nickel(II) complex of 5,14-dihydro-6,8,15,17-tetramethyldibenzo[b,i][1,4,8,11] tetraazacyclotetradecine (NiTMTAA), which can be employed for noncovalent functionalization of carbon nanotubes (CNTs), represents a more complex and interesting case in terms of structure of the resulting nanohybrids, as compared to the related materials functionalized with porphyrins and phthalocyanines. Due to its saddle shape, the NiTMTAA molecule adsorbed can adopt different, energetically non-equivalent orientations with respect to CNT, depending on whether CH3 or C6H4 groups contact the latter. The main goal of the present work was to provide information on the interactions of NiTMTAA with simple single-walled CNT (SWNT) models accessible for dispersion-corrected DFT calculations. For reasons of comparison, we employed three such functionals: M06-2X and LC-BLYP as implemented in Gaussian 09 package, and PBE-G as implemented in Materials Studio 6.0. In order to roughly estimate the effect of nanotube chirality on the interaction strenght, we considered two short closed-end SWNT models (also referred to as 'elongated fullerenes'), one armchair and one zigzag, derived from C60 and C80 hemispheres. In addition, we calculated similar complexes with C60, as well as I h and D 5h isomers of C80. The results were analyzed in terms of optimized geometries, formation energies, HOMO-LUMO gap energies, and intermolecular separations. Graphical Abstract Interaction of Ni(II) tetraazaannulene complex with elongated fullerenes.

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Section: Introductionmentioning

confidence: 99%

Interaction of a Ni(II) tetraazaannulene complex with elongated fullerenes as simple models for carbon nanotubes

Henao-Holguín

Basiuk

2015

J Mol Model

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“…It was found that the minimal basis set produces unrealistic results of geometries, FMO, electrostatic potentials, and interaction energies. More details about the noncovalent interactions of porphyrins with low‐dimensional carbon materials (fullerene, nanotube, and graphite surface) can be revised in Basiuk et al…”

Section: Quantum Chemical Studies and Potential Applicationsmentioning

confidence: 99%

Quantum chemical studies of porphyrin‐ and expanded porphyrin‐based systems and their potential applications in nanoscience. Latin America research review

Cárdenas-Jirón

Borges-Martínez

Mera‐Adasme

et al. 2018

Int J of Quantum Chemistry

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Porphyrins and expanded porphyrins are fascinating molecular structures, and its wide applicability in different fields of the nanoscience has produced an extensive number of scientific publications. The purpose of this article is to review the research performed on porphyrins and expanded porphyrins in the Latin American region at a theoretical level of quantum chemistry using different methodologies available. The present review is organized considering the most important applications that these molecular systems have found. In this way, we classify the reported works in the following fields studied by the nanoscience: molecular electronics, dye‐sensitized solar cells, and photodynamic therapy. Because of its relevance, we also highlight other reports focused on the topological analysis of the electron density and aromaticity. Current investigation on these topics applied to porphyrin‐ and expanded porphyrin‐based systems and the future perspective in this field are presented.

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“…[21][22][23][24][25][26] The most frequently used DFT functional for this purpose was the hybrid GGA functional B3LYP. However, this functional did not predict well the interchromophore distances for MP · C 60 complexes.…”

Section: Formation Energy and Intermolecular Distancesmentioning

confidence: 99%

“…ZnP · C 60 C 38 -Zn 25 18 9 7 6 0 1 5 5 0 18 C 40 -C 6 5 6 1 6 1 3 3 0 13 C 43 -C 22 5 6 1 6 0 3 3 0 13 C 42 -C 18 5 5 1 5 9 3 3 0 13 C 41 -C 12 5 5 1 5 9 3 3 0 13…”

Section: Qtaim Analysis Of the Intermolecular Bondingunclassified

Population and QTAIM Analysis of Metalloporphyrin–Fullerene Supramolecular Complexes

Kolokoltsev¹,

Sanders²,

Basiuk³

2015

Jnl of Comp & Theo Nano

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We performed DFT calculations (with long-range corrected hybrid density functional wB97XD in 6-31G(d, 2p) Gaussian basis set) for the interaction of free porphine ligand and a number of its metal complexes with C 60 molecule. Its complexation mechanism was analized with the help of Hirshfeld, Mulliken and Bader's QTAIM analysis. We found that a selected DFT functional perfectly describes the intermolecular distances and leads to satisfactory formation energies. Population analysis indicated the presence of fullerene polarization in the field of metalloporphyrin in all complexes considered. The fullerene complexes with MnP and FeP showed a considerable basic state charge transfer of 0.4e and 0.3e, respectively. Topological analysis of the electron density confirmed presence of the van der Waals interactions and revealed the presence of strong transit close shell interactions in MnP-, FeP-and CoP-complexes, supporting their high formation energies.

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Interactions of Porphyrins with Low-Dimensional Carbon Materials

Cited by 13 publications

References 0 publications

Interaction of a Ni(II) tetraazaannulene complex with elongated fullerenes as simple models for carbon nanotubes

Interaction of a Ni(II) tetraazaannulene complex with elongated fullerenes as simple models for carbon nanotubes

Quantum chemical studies of porphyrin‐ and expanded porphyrin‐based systems and their potential applications in nanoscience. Latin America research review

Population and QTAIM Analysis of Metalloporphyrin–Fullerene Supramolecular Complexes

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