Internal Heteroatom Substitution and the Layer Packing of Polymethylene Chains

2000 ◽  
Vol 104 (3) ◽  
pp. 532-537 ◽  
Author(s):  
Douglas L. Dorset ◽  
Dolores Clavell-Grunbaum ◽  
Robert G. Snyder
Keyword(s):  
Heteroatom Substitution ◽  
Layer Packing

scholarly journals Doping the Buckminsterfullerene by Substitution: Density Functional Theory Studies of C59X (X = B, N, Al, Si, P, Ga, Ge, and As)

2013 ◽  
Vol 2013 ◽  
pp. 1-9 ◽  
Author(s):  
Hongcun Bai ◽  
Wenxin Ji ◽  
Xiangyu Liu ◽  
Liqiong Wang ◽  
Nini Yuan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Physical Properties ◽  
Density Functional ◽  
Dielectric Constants ◽  
Geometrical Structures ◽  
Functional Theory ◽  
Relative Stabilities ◽  
As Doping ◽  
Quantum Chemistry Calculations ◽  
Heteroatom Substitution

The heterofullerenes C59X (X = B, N, Al, Si, P, Ga, Ge, and As) were investigated by quantum chemistry calculations based on density functional theory. These hybrid cages can be seen as doping the buckminsterfullerene by heteroatom substitution. The geometrical structures, relative stabilities, electronic properties, vibrational frequencies, dielectric constants, and aromaticities of the doped cages were studied systemically and compared with those of the pristine C60cage. It is found that the doped cages with different heteroatoms exhibit various electronic, vibrational, and aromatic properties. These results imply the possibility to modulate the physical properties of these fullerene-based materials by tuning substitution elements.

Staggered pillaring: a strategy to control layer–layer packing and enhance porosity in MOFs

2016 ◽  
Vol 69 (11-13) ◽  
pp. 1802-1811 ◽  
Author(s):  
Oliver M. Linder-Patton ◽  
Christian J. Doonan ◽  
Christopher J. Sumby
Keyword(s):  
Control Layer ◽  
Layer Packing

scholarly journals Thin-film materials based on phthalocyanine derivatives: structure and physico-chemical properties

2019 ◽  
Vol 30 ◽  
pp. 08006
Author(s):  
Alexandr Kazak ◽  
Margarita Marchenkova ◽  
Antonina Smirnova ◽  
Tatiana Dubinina ◽  
Alexey Seregin ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Thin Film ◽  
Water Surface ◽  
Chemical Properties ◽  
Lattice Parameter ◽  
Complexing Agent ◽  
Supramolecular Organization ◽  
Structure Parameters ◽  
Physico Chemical ◽  
Layer Packing

In order to establish the effect of the molecular structure of mix-substituted phthalocyanine derivatives on its supramolecular organization in thin-films, the floating layers of three A3B-type phthalocyanine derivatives were obtained. Their supramolecular organization was determined and it was found that the studied compounds form homogeneous stable floating layers on the water surface. Structure parameters of floating layers depend both on the length of aliphatic substituents (R = CnH2n+1) and the metal complexing agent. Ligands I and II form stable monolayer structures, which the layer packing periods increase with the elongation of aliphatic substituents: the lattice parameter (d) is 1.93 and 2.3 nm for ligands I (n = 6) and II (n = 8), correspondingly. During further compression of the formed monolayers, ligands I and II form stable bilayers, in which the arrangement of molecules remains similar to the structure of the previous monolayers. These bilayers contain minor inclusions of 3D aggregates. Metal complex III forms only stable monolayer (d = 2.06 nm), upon further compression of which 3D- aggregates included in the monolayer are formed.

Modulating electron transport through single-molecule junctions by heteroatom substitution

2020 ◽  
Vol 8 (20) ◽  
pp. 6826-6831 ◽  
Author(s):  
Ya-Hao Wang ◽  
Hong Huang ◽  
Zhou Yu ◽  
Ju-Fang Zheng ◽  
Yong Shao ◽  
...  
Keyword(s):  
Electron Transport ◽  
Single Molecule ◽  
Molecular Level ◽  
Heteroatom Substitution ◽  
Single Molecule Junctions

Heteroatom substitutions in phenyl-based molecules are used to modulate electron transport at the single molecular level measured by STM-BJ.

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