Metal‐Atom Impact on the Self‐Assembly of Cup‐and‐Ball Metalloporphyrin–Fullerene Conjugates

Moreira, Luis; Calbo, Joaquín; Illescas, Beatriz M.; Aragó, Juan; Nierengarten, Iwona; Delavaux‐Nicot, Béatrice; Ortı́, Enrique; Martín, Nazario; Nierengarten, J.-F.

doi:10.1002/anie.201409487

Cited by 37 publications

(31 citation statements)

References 31 publications

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“…The supramolecular complexes have high binding constants and the large effective molarity evidences the good complementarity of -and ammonium-crown ether interactions in the self-assembly of the dyads. Calculations evidence the charge transfer from the axial C 60 ligand to the metal center [314]. The influence of several substituents and chirality on photoinduced electron transfer of a series of supramolecular porphyrin-fullerene dyads was reported.…”

Section: Supportmentioning

confidence: 98%

Coordination chemistry on carbon surfaces

Axet¹,

Dechy‐Cabaret²,

Durand³

et al. 2016

Coordination Chemistry Reviews

107

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Section: Supportmentioning

confidence: 98%

Coordination chemistry on carbon surfaces

Axet¹,

Dechy‐Cabaret²,

Durand³

et al. 2016

Coordination Chemistry Reviews

107

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“…As far as cluster models of the liquid phase are concerned, SAPT has been applied to elucidate the origins of interactions involving ionic liquids and to understand the π − π stacking occurring in an organic solvent . Besides the endohedral fullerenes mentioned earlier, the SAPT and SAPT(DFT) energy decompositions have been applied to other supramolecular complexes including catenanes, porphyrins and metalloporphyrins, and the cucurbit[7]uril macrocycle . SAPT0 has been used to decompose interaction energies of dimers relevant to organic electronics; in particular, it has been proposed to improve electronic couplings via an enhancement of charge penetration brought about by incorporating large heteroatoms in π ‐conjugated cores .…”

Section: The Sapt Formalismmentioning

confidence: 99%

Recent developments in symmetry‐adapted perturbation theory

Patkowski

2019

WIREs Comput Mol Sci

154

144

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Symmetry-adapted perturbation theory (SAPT) is a well-established method to compute accurate intermolecular interaction energies in terms of physical effects such as electrostatics, induction (polarization), dispersion, and exchange. With many theory levels and variants, and several computer implementations available, closed-shell SAPT has been applied to produce numerous intermolecular potential energy surfaces for complexes of experimental interest, and to elucidate the interactions in various complexes relevant to catalysis, organic synthesis, and biochemistry. In contrast, the development of SAPT for general open-shell complexes is still a work in progress. In the last decade, new developments from several research groups, including the author's, have greatly enhanced the capabilities of SAPT. The new and emerging approaches are designed to make SAPT more widely applicable (including interactions involving multireference systems, complexes in arbitrary spin states, and intramolecular noncovalent interactions), more accurate (enhanced description of intramolecular correlation, a better account of exchange effects, relativistic SAPT, and explicitly correlated SAPT), and more efficient (enhanced density-fitted implementations, linearscaling variants, empirical dispersion, and an implementation on graphics processing units).The new developments open up avenues for SAPT applications to an unprecedented variety of weakly interacting complexes.

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“…If we turn our attention to fullerenes, C 60 and its derivatives, a large number of π‐conjugated electron‐donating systems are able to host the buckyball through π–π intermolecular interactions, a particular kind of NCIs. Among the different donor moieties employed, the truxene‐tetrathiafulvalene (truxTTF) system (Fig.…”

Section: Introductionmentioning

confidence: 99%

DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes

et al. 2017

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In this work, we present scaled variants of the DLPNO-CCSD(T) method, dubbed as (LS)DLPNO-CCSD(T) and (NS)DLPNO-CCSD(T), to obtain accurate interaction energies in supramolecular complexes governed by noncovalent interactions. The novel scaled schemes are based on the linear combination of the DLPNO-CCSD(T) correlation energies calculated with the standard (LoosePNO and NormalPNO) and modified (Loose2PNO and Normal2PNO) DLPNO-CCSD(T) accuracy levels. The scaled DLPNO-CCSD(T) variants provide nearly TightPNO accuracy, which is essential for the quantification of weak noncovalent interactions, with a noticeable saving in computational cost. Importantly, the accuracy of the proposed schemes is preserved irrespective of the nature and strength of the supramolecular interaction. The (LS)DLPNO-CCSD(T) and (NS)DLPNO-CCSD(T) protocols have been used to study in depth the role of the CH-π versus π-π interactions in the supramolecular complex formed by the electron-donor truxene-tetrathiafulvalene (truxTTF) and the electron-acceptor hemifullerene (C H ). (NS)DLPNO-CCSD(T)/CBS calculations clearly reveal the higher stability of staggered (dominated by CH-π interactions) versus bowl-in-bowl (dominated by π-π interactions) arrangements in the truxTTF•C H heterodimer. Hemifullerene and similar carbon-based buckybowls are therefore expected to self-assemble with donor compounds in a richer way other than the typical concave-convex π-π arrangement found in fullerene-based aggregates. © 2017 Wiley Periodicals, Inc.

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Metal‐Atom Impact on the Self‐Assembly of Cup‐and‐Ball Metalloporphyrin–Fullerene Conjugates

Cited by 37 publications

References 31 publications

Coordination chemistry on carbon surfaces

Coordination chemistry on carbon surfaces

Recent developments in symmetry‐adapted perturbation theory

DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes

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