Theoretical study of a few 2D polymer networks and MOFs formed by chiral mTBPB molecules

Xiang, Zhihao; Kang, Shuangyu; Feng, Xuyang; Mu, Huijing; Cai, Y.

doi:10.1016/j.matchemphys.2020.122705

Cited by 3 publications

(3 citation statements)

References 37 publications

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“…Each void space covers 25 lattice sites and is surrounded by alternately arranged 6 molecules D R and 6 metal atoms M II . A formation of nanopores with similar shape has recently been observed experimentally in the adsorbed overlayer comprising 1,3,5tris(3-bromophenyl)benzene molecules 45 and studied theoretically by Xiang et al 46 The relevant theoretical results have also been obtained for the achiral molecule E, which is functionalized in one para position (collinear with the associated arm) and two meta positions that differ in the rotation direction (clockwise and anticlockwise). In contrast to the previously described ligands A−D, the anchor-like molecules E self-assembled with metal atoms M II into dichotomous phases differ largely in morphology.…”

Section: Resultssupporting

confidence: 56%

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On-Surface Self-Assembly of Metal-Organic Architectures: Insights from Computer Simulations

Gdula

Nieckarz

2020

J. Phys. Chem. C

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Molecular self-assembly based on the spontaneous arrangement of simple, functional molecules on atomically flat surfaces has been recognized, in the past decades, as an extremely useful tool for the rational fabrication of one-atom-thick nanomaterials, with potential application in heterogeneous catalysis, selective adsorption, and sensing. The physicochemical properties of such supramolecular constructs are determined mainly by the proper choice of chemical interactions cementing their components. Particularly suitable for this purpose are directional, reversible ligand → metal coordinate bonds. In this contribution, we present the results of coarse-grained Monte Carlo (MC) computer simulations performed on the family of isomeric, starshaped molecular building blocks, coadsorbed with low-coordinated metal atoms on the triangular lattice. We have found that depending on the position of active centers (functional groups) attached to the terminal segments of investigated molecules, the bottom-up fabrication of complex metal-organic overlayers, like nanoporous networks, nonregular tessellations, and ladder-like chains, is possible. The obtained patterns are described and classified according to their geometrical properties. The herein presented theoretical predictions can be especially helpful for scanning tunneling microscopy (STM) experimentalists interested in the rational designing of novel surface-supported metal-organic architectures with an unusual morphology and tunable physicochemical properties.

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Section: Resultssupporting

confidence: 56%

Section: Resultssupporting

confidence: 54%

On-Surface Self-Assembly of Metal-Organic Architectures: Insights from Computer Simulations

Gdula

Nieckarz

2020

J. Phys. Chem. C

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“…Thus, MOF was investigated a lot by different research groups due to its practical applicability in device fabrication such as photovoltaics, semiconductors, hydrogen storage, water purification, drug delivery, or sensor devices for detecting and removing environmental pollutants [ 59 , 60 ] such as the study of 2D MOF of thiolate copper coordination bonds under UHV conditions on Ag (111) and Cu (111) substrate. A room temperature study reveals similar trigonal topography and lattice parameters.…”

Section: Metal–ligand Coordination; Metal–organic Framework (Mof)mentioning

confidence: 99%

Supramolecular Chemistry: Host–Guest Molecular Complexes

Khan

Lee

2021

Molecules

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In recent times, researchers have emphasized practical approaches for capturing coordinated and selective guest entrap. The physisorbed nanoporous supramolecular complexes have been widely used to restrain various guest species on compact supporting surfaces. The host–guest (HG) interactions in two-dimensional (2D) permeable porous linkages are growing expeditiously due to their future applications in biocatalysis, separation technology, or nanoscale patterning. The different crystal-like nanoporous network has been acquired to enclose and trap guest molecules of various dimensions and contours. The host centers have been lumped together via noncovalent interactions (such as hydrogen bonds, van der Waals (vdW) interactions, or coordinate bonds). In this review article, we enlighten and elucidate recent progress in HG chemistry, explored via scanning tunneling microscopy (STM). We summarize the synthesis, design, and characterization of typical HG structural design examined on various substrates, under ambient surroundings at the liquid-solid (LS) interface, or during ultrahigh vacuum (UHV). We emphasize isoreticular complexes, vibrant HG coordination, or hosts functional cavities responsive to the applied stimulus. Finally, we critically discuss the significant challenges in advancing this developing electrochemical field.

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Design of metal-organic frameworks (MOFs)-based photocatalyst for solar fuel production and photo-degradation of pollutants

Zhao

et al. 2021

Chinese Journal of Catalysis

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Theoretical study of a few 2D polymer networks and MOFs formed by chiral mTBPB molecules

Cited by 3 publications

References 37 publications

On-Surface Self-Assembly of Metal-Organic Architectures: Insights from Computer Simulations

On-Surface Self-Assembly of Metal-Organic Architectures: Insights from Computer Simulations

Supramolecular Chemistry: Host–Guest Molecular Complexes

Design of metal-organic frameworks (MOFs)-based photocatalyst for solar fuel production and photo-degradation of pollutants

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