Rational Design and First-Principles Studies toward the Remote Substituent Effects on a Novel Tetracyclic Proton Sponge

2007 ◽  
Vol 111 (28) ◽  
pp. 6468-6471 ◽  
Author(s):  
Ajeet Singh ◽  
Bishwajit Ganguly
Keyword(s):  
First Principles ◽  
Rational Design ◽  
Substituent Effects ◽  
Proton Sponge ◽  
Remote Substituent

scholarly journals First-principles studies of substituent effects on squaraine dyes

RSC Advances ◽  
2021 ◽  
Vol 11 (31) ◽  
pp. 19029-19040
Author(s):  
German Barcenas ◽  
Austin Biaggne ◽  
Olga A. Mass ◽  
Christopher K. Wilson ◽  
Olena M. Obukhova ◽  
...  
Keyword(s):  
First Principles ◽  
Substituent Effects ◽  
Squaraine Dyes ◽  
Excitonic Interactions

Squaraine dyes are candidates for DNA-templated excitonic interactions. This work presents substituent effects on the electronic and photophysicalproperties of squaraine dyes and a correlation between empirical Hammettconstant and those properties.

Spin-crossover in a trans-[FeL2(NCS)2] family (L = triaryltriazole): remote substituent effects on spin transition modes and temperature

2013 ◽  
Vol 42 (28) ◽  
pp. 10144 ◽  
Author(s):  
Guo-Ping Shen ◽  
Li Qi ◽  
Lei Wang ◽  
Yan Xu ◽  
Jing-Jing Jiang ◽  
...  
Keyword(s):  
Spin Crossover ◽  
Spin Transition ◽  
Substituent Effects ◽  
Transition Modes ◽  
Remote Substituent

First-principles study of the impact of chemical doping and functional groups on the absorption spectra of graphene

2021 ◽  
Author(s):  
Iyyappa Rajan Panneerselvam ◽  
Pranay Chakraborty ◽  
qiong nian ◽  
Yongfeng Lu ◽  
Yiliang Liao ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
First Principles ◽  
Silicon Germanium ◽  
Rational Design ◽  
Dielectric Constants ◽  
Flat Band ◽  
Chemical Doping ◽  
Optical Processing ◽  
Electronic Band ◽  
The Impact

Abstract The rational design of the electronic band structures and the associated properties (e.g., optical) of advanced materials has remained challenging for crucial applications in optoelectronics, solar desalination, advanced manufacturing technologies, etc. In this work, using first-principles calculations, we studied the prospects of tuning the absorption spectra of graphene via defect engineering, i.e., chemical doping and oxidation. Our computational analysis shows that graphene functionalization with single hydroxyl and carboxylic acid fails to open a band gap in graphene. While single epoxide functionalization successfully opens a bandgap in graphene and increases absorptivity, however, other optical properties such as reflection, transmission, and dielectric constants are significantly altered. Boron and nitrogen dopants lead to p- and n-type doping, respectively, while fluorine dopants or a single-carbon atomic vacancy cannot create a significant bandgap in graphene. By rigorously considering the spin-polarization effect, we find that titanium, zirconium, and hafnium dopants can create a bandgap in graphene via an induced flat band around the Fermi level as well as the collapse of the Dirac cone. In addition, silicon, germanium, and tin dopants are also effective in improving the optical characteristics. Our work is important for future experimental work on graphene for laser and optical processing applications.

Modulating Twisted Amide Geometry and Reactivity Through Remote Substituent Effects

2021 ◽  
Author(s):  
Mizhi Xu ◽  
McKinley K. Paul ◽  
Krista K. Bullard ◽  
Christopher DuPre ◽  
Will R. Gutekunst
Keyword(s):  
Substituent Effects ◽  
Remote Substituent
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