Band Structures of Periodic Porphyrin Nanostructures

Posligua, Víctor; Aziz, Alex; Haver, Renée; Peeks, Martin D.; Anderson, Harry L.; Grau‐Crespo, Ricardo

doi:10.1021/acs.jpcc.8b08131

Cited by 31 publications

(28 citation statements)

References 47 publications

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“…Figure 5 shows typical shapes-various porphyrin nanowires, nanotubes, and nanosheets. Posligua et al [61] studied the band structures of porphyrin nano sheets and tubes formed through covalent linkers. They used screened hybrid density functional theory simulations and Wannier function interpolation to obtain accurate band structures.…”

Section: Porphyrins As Nano Wires Sheets Tubes and Laddersmentioning

confidence: 99%

Structure, Properties, and Reactivity of Porphyrins on Surfaces and Nanostructures with Periodic DFT Calculations

2020

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Porphyrins are fascinating molecules with applications spanning various scientific fields. In this review we present the use of periodic density functional theory (PDFT) calculations to study the structure, electronic properties, and reactivity of porphyrins on ordered two dimensional surfaces and in the formation of nanostructures. The focus of the review is to describe the application of PDFT calculations for bridging the gaps in experimental studies on porphyrin nanostructures and self-assembly on 2D surfaces. A survey of different DFT functionals used to study the porphyrin-based system as well as their advantages and disadvantages in studying these systems is presented.

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Section: Porphyrins As Nano Wires Sheets Tubes and Laddersmentioning

confidence: 99%

Structure, Properties, and Reactivity of Porphyrins on Surfaces and Nanostructures with Periodic DFT Calculations

2020

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“…Template‐assisted macrocyclization has most recently been applied to the preparation of tube‐shaped, ball‐shaped, caterpillar‐like, and Russian doll‐like supramolecular assemblies. The evaluation of aromaticity in porphyrin nanoring systems, as well as the preparation of heterometalated porphyrin nanorings through the site‐selective demetalation–metalation strategy, are also hot topics in this area.…”

Section: Angle‐strained Alkyne‐containing π‐Conjugated Macrocyclesmentioning

confidence: 99%

π‐Conjugated Macrocycles Bearing Angle‐Strained Alkynes

Miki

Ohe

2019

Chemistry A European J

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Angle‐strained alkyne‐containing π‐conjugated macrocycles are attractive compounds both in functional materials chemistry and biochemistry. Their interesting reactivity as well as photophysical and supramolecular properties have been revealed in the past three decades. This review highlights the recent advances in angle‐strained alkyne‐containing π‐conjugated macrocycles, especially their synthetic methods, the bond angles of alkynes (∠sp at C≡C−C), and their functions. The theoretical and experimental research on cyclo[n]carbons and para‐cyclophynes consisting of ethynylenes and para‐phenylenes are mainly summarized. Related macrocycles bearing other linkers, such as ortho‐phenylenes, meta‐phenylenes, heteroaromatics, biphenyls, extended aromatics, are also overviewed. Bond angles of strained alkynes in π‐conjugated macrocycles, which are generable, detectable, and isolable, are summarized at the end of this review.

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“…Recent computational studies on infinite and discrete porphyrin nanotubes demonstrated that their electronic properties exhibit strong variations with the number of linking carbon atoms (C 0 /C 2 /C 4 ), [91] and nanotube diameter. [92] Density function theory (DFT) calculations (B3LYP/6-31G* with Grimme's D3 dispersion correction) were conducted to provide insight into the geometry and electronic structure of the porphyrin nanotubes discussed above.…”

Section: Molecular Modeling and Electronic Structure Calculationsmentioning

confidence: 99%

Synthesis and Properties of Porphyrin Nanotubes

Haver

Anderson

2018

Helvetica Chimica Acta

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Discrete π‐conjugated zinc porphyrin nanotubes are investigated as molecular analogues of carbon nanotubes. These porphyrin nanotubes have a diameter of 2.4 nm (Zn–Zn distance) and lengths of up to 3.6 nm, measured to the van der Waals surfaces of the outer β‐pyrrole hydrogen atoms, or 4.5 nm measured to the para hydrogen atoms of the aryl groups. We explore three different strategies for synthesizing these nanotubes. The first two strategies use a template to achieve direct or sequential stave‐joining, respectively, and proceed via linear oligomers that pre‐define the length of the nanotube. These strategies are applied to synthesize porphyrin nanotubes containing 12‐ or 18‐porphyrin subunits, with ethynylene (C2) or butadiynylene (C4) links between the 6‐porphyrin nanorings. The third strategy involves the covalent stacking of pre‐formed 6‐porphyrin nanorings to form a 12‐porphyrin nanotube, without using a template to guide this coupling reaction. The nanotubes show strongly red‐shifted absorption spectra and low fluorescence quantum yields, indicating structural rigidity and extensive π‐conjugation.

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Band Structures of Periodic Porphyrin Nanostructures

Cited by 31 publications

References 47 publications

Structure, Properties, and Reactivity of Porphyrins on Surfaces and Nanostructures with Periodic DFT Calculations

Structure, Properties, and Reactivity of Porphyrins on Surfaces and Nanostructures with Periodic DFT Calculations

π‐Conjugated Macrocycles Bearing Angle‐Strained Alkynes

Synthesis and Properties of Porphyrin Nanotubes

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