scholarly journals Impact of Heteroatom Substitution on Dual‐State Emissive Rigidified 2‐(2’‐hydroxyphenyl)benzazole Dyes: Towards Ultra‐Bright ESIPT Fluorophores

2020 ◽  
Author(s):  
Thibault Pariat ◽  
Maxime Munch ◽  
Martyna Durko-Maciag ◽  
Jaroslaw Mysliwiec ◽  
Pascal Retailleau ◽  
...  
Keyword(s):  
Heteroatom Substitution

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.

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.

Effect of five-membered ring and heteroatom substitution on charge transport properties of perylene discotic derivatives: A theoretical approach

2016 ◽  
Vol 145 (5) ◽  
pp. 054903 ◽  
Author(s):  
Amparo Navarro ◽  
M. Paz Fernández-Liencres ◽  
Tomás Peña-Ruiz ◽  
Gregorio García ◽  
José M. Granadino-Roldán ◽  
...  
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Theoretical Approach ◽  
Membered Ring ◽  
Heteroatom Substitution

scholarly journals Tuning the Color Palette of Fluorescent Copper Sensors through Systematic Heteroatom Substitution at Rhodol Cores

2017 ◽  
Vol 13 (7) ◽  
pp. 1844-1852 ◽  
Author(s):  
Shang Jia ◽  
Karla M. Ramos-Torres ◽  
Safacan Kolemen ◽  
Cheri M. Ackerman ◽  
Christopher J. Chang
Keyword(s):  
Color Palette ◽  
Heteroatom Substitution
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