scholarly journals Electronic structure and second-order nonlinear optical properties of lemniscular [16]cycloparaphenylene compounds

RSC Advances ◽  
2020 ◽  
Vol 10 (24) ◽  
pp. 13984-13990 ◽  
Author(s):  
Li-jing Gong ◽  
Cheng Ma ◽  
Wan-feng Lin ◽  
Jin-kai Lv ◽  
Xiang-yu Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Optical Property ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Nonlinear Optical Property ◽  
Second Order ◽  
Nonlinear Optical Properties

The nonlinear optical property of the studied compounds were studied with the aid of the DFT calculations.

Electronic structure and second-order nonlinear optical properties of linear [3]spirobifluorenylene compounds

2020 ◽  
Vol 44 (25) ◽  
pp. 10484-10491 ◽  
Author(s):  
Li-jing Gong ◽  
Cheng Ma ◽  
Chun-ping Li ◽  
Jin-kai Lv ◽  
Xiang-yu Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Optical Property ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Nonlinear Optical Property ◽  
Second Order ◽  
Nonlinear Optical Properties

The nonlinear optical property of the studied compounds were studied with the aid of the DFT calculations.

scholarly journals Theoretical study on the electronic structure and second-order nonlinear optical properties of benzannulated or selenophene-annulated expanded helicenes

RSC Advances ◽  
2019 ◽  
Vol 9 (30) ◽  
pp. 17382-17390 ◽  
Author(s):  
Li-jing Gong ◽  
Chun-yu Liu ◽  
Cheng Ma ◽  
Wan-feng Lin ◽  
Jin-kai Lv ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Theoretical Study ◽  
Second Order ◽  
Nonlinear Optical Properties

The nonlinear optical properties of the studied helicenes were studied with the aid of the DFT calculations.

The Preparation and Characterization of Novel Nonlinear Optical Active Dye

2013 ◽  
Vol 750-752 ◽  
pp. 899-902
Author(s):  
Lin Feng Li ◽  
Hong Yao Xu
Keyword(s):  
Optical Properties ◽  
Optical Property ◽  
Nonlinear Optical ◽  
Nonlinear Optical Property ◽  
Condensation Reaction ◽  
Nonlinear Optical Properties ◽  
532 Nm ◽  
Triazine Dye

A novel nonlinear optical active triazine dye 2-(4-methyl-4-amino-azobenzene )-4-sodium sulfanilate-6-chloro-1,3,5-triazine was synthesized by condensation reaction and characterized by FTIR, 1HNMR, respectively. Their nonlinear optical properties were investigated using 5 ns pulse at 532 nm, which showed excellent nonlinear optical property.

Electronic structure and second-order nonlinear optical property of chiral peropyrenes

2019 ◽  
Vol 25 (8) ◽  
Author(s):  
Lijing Gong ◽  
Chunyu Liu ◽  
Xin Du ◽  
Cong Wang ◽  
Guochun Yang
Keyword(s):  
Electronic Structure ◽  
Optical Property ◽  
Nonlinear Optical ◽  
Nonlinear Optical Property ◽  
Second Order

Theoretical study on functionalized acrylonitrile compounds with a large second-order nonlinear optical response

2020 ◽  
Vol 44 (45) ◽  
pp. 19623-19629
Author(s):  
Lijing Gong ◽  
Cheng Ma ◽  
Tiejun Liu ◽  
Jinkai Lv ◽  
Xianchao Xun
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Theoretical Study ◽  
Optical Response ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Nonlinear Optical Response

The nonlinear optical properties of the studied compounds were studied with the help of DFT calculations.

scholarly journals TD-DFT calculations, electronic structure, natural bond orbital analysis, nonlinear optical properties electronic absorption spectra and antimicrobial activity application of new bis-spiropipridinon/pyrazole derivatives

2018 ◽  
Vol 9 (4) ◽  
pp. 287-302
Author(s):  
Shimaa Abdel Halim
Keyword(s):  
Antimicrobial Activity ◽  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Nonlinear Optical ◽  
Electronic Absorption Spectra ◽  
Polarizable Continuum Model ◽  
Nonlinear Optical Properties

A new bis-spiropipridinon/pyrazole compound and some of its derivatives are characterized in terms of several theoretical parameters such as density of states (DOS), molecular electrostatic potentials (MEPs), non-linear optical (NLO) properties and electrophilicity. The electronic structure and nonlinear optical properties of the studied compounds 1-5 are investigated theoretically at the DFT-B3LYP/6-311G(d,p) level of theory. The effect of substituents of different strengths on the geometry and energetic are analyzed and discussed. The static dipole moment (µ), polarizability (α), anisotropy polarizability (Δα), and first order hyperpolarizability (βtot), are parameters for NLO of the studied compounds have been calculated at the same level of theory and compared with the prototype para-nitro-aniline (PNA). The electronic absorption spectra of the studied compounds are recorded in the UV-VIS region, in both ethanol and dioxane solvents. The theoretical spectra computed at a new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP) at the 6-311G(d,p) bases set in gas phase and with the polarizable continuum model (PCM) in dioxane and ethanol indicate a good agreement with the observed spectra. The antimicrobial activity for studied compounds was investigated. The antimicrobial activity results revealed that compound 4 has a good potency against Gram positive bacteria (E. coli) and Gram negative bacteria (P. vulgaris) in comparison with doxymycin standard. The structure activity relationship SAR has been studied for the studied compounds by DFT calculations, moreover, confirmed practical antimicrobial  activity results.

Sign in / Sign up

Export Citation Format

Share Document