scholarly journals Electronic Absorption Spectra and Third-Order Nonlinear Optical Property of Dinaphtho[2,3-b:2’,3’-d]Thiophene-5,7,12,13- Tetraone (DNTTRA) and Its Phenyldiazenyl Derivatives: DFT Calculations

2020 ◽  
Vol 08 (04) ◽  
pp. 43-60
Author(s):  
Ziran Chen ◽  
Yujin Zhang ◽  
Zhanrong He ◽  
Yonghua Guan ◽  
Yuan Li ◽  
...  
Keyword(s):  
Optical Property ◽  
Dft Calculations ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Nonlinear Optical ◽  
Nonlinear Optical Property ◽  
Electronic Absorption Spectra ◽  
Third Order

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.

scholarly journals Tunable Nonlinear Optical Property of MnS Nanoparticles with Different Size and Crystal Form

Nanomaterials ◽  
2019 ◽  
Vol 10 (1) ◽  
pp. 34
Author(s):  
Zhihao Zhang ◽  
Pengchao Li ◽  
Yuzong Gu
Keyword(s):  
Optical Property ◽  
Nonlinear Optical ◽  
Nonlinear Optical Property ◽  
Nonlinear Refraction ◽  
Synthesis Method ◽  
Crystal Form ◽  
Optical Nonlinearity ◽  
Photon Absorption ◽  
Third Order ◽  
Crystal Forms

It is significant to study the reason that semiconductor material has adjustable third-order optical nonlinearity through crystal form and dimensions are changed. αMnS nanoparticles with different crystal forms and sizes were successfully prepared by one-step hydrothermal synthesis method and their size-limited third-order nonlinear optical property was tested by Z-scan technique with 30 ps laser pulses at 532 nm wavelength. Nanoparticles of different crystal forms exhibited different NLO (nonlinear optical) responses. γMnS had stronger NLO response than αMnS because of higher fluorescence quantum yield. Two-photon absorption and the nonlinear refraction are enhanced as size of nanoparticlesreduced. The nanoparticles had maximum NLO susceptibility which was 3.09 × 10−12 esu. Susceptibility of αMnS increased about nine times than that of largest nanoparticles. However, it was reduced when size was further decreased. This trend was explained by the effects of light induced dipole moments. And defects in αMnS nanoparticles also had effect on this nonlinear process. MnS nanoparticles had potential application value in optical limiting and optical modulation.

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 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.

Enhanced third-order nonlinear optical property of poly(3-decayl)thiophene films modified by N+ ion implantation

2010 ◽  
Vol 160 (19-20) ◽  
pp. 2175-2179 ◽  
Author(s):  
Chao Gao ◽  
Shaojun Qiu ◽  
Weisong Du ◽  
Qun Lin ◽  
Hongcai Wu ◽  
...  
Keyword(s):  
Optical Property ◽  
Ion Implantation ◽  
Nonlinear Optical ◽  
Nonlinear Optical Property ◽  
Third Order

Third order nonlinear optical property of WSe2 nanofilm at 800 nm

2020 ◽  
Vol 107 ◽  
pp. 110040
Author(s):  
Mengmeng Yan ◽  
Lu Chai ◽  
Qi Song ◽  
Weining Liu ◽  
Minglie Hu
Keyword(s):  
Optical Property ◽  
Nonlinear Optical ◽  
Nonlinear Optical Property ◽  
Third Order

Investigation of Regulating Third-Order Nonlinear Optical Property by Coordination Interaction

2019 ◽  
Vol 58 (8) ◽  
pp. 4792-4801 ◽  
Author(s):  
Yujie Zhao ◽  
Honghong Li ◽  
Zhichao Shao ◽  
Wenjuan Xu ◽  
Xiangru Meng ◽  
...  
Keyword(s):  
Optical Property ◽  
Nonlinear Optical ◽  
Nonlinear Optical Property ◽  
Coordination Interaction ◽  
Third Order
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