scholarly journals Synthesis, Spectroscopic, Intramolecular Energy Transfer and Electronic Structure Nonlinear Optical Properties of Novel Tetrahydropyrimidinone

2018 ◽  
Vol 34 (3) ◽  
pp. 1222-1232
Author(s):  
Ukkaramoorthy Umadevi ◽  
Arumugam Dhandapani ◽  
Subramaniyan Manivarman ◽  
Subramaniyan Subashchandrabose
Keyword(s):  
Optical Properties ◽  
Nonlinear Optical ◽  
Energy Gap ◽  
Condensation Reaction ◽  
Biginelli Reaction ◽  
Intramolecular Hydrogen Bonding ◽  
Nbo Analysis ◽  
Nonlinear Optical Properties ◽  
Efficient Catalyst ◽  
Title Molecule

New oxygen bridged tricyclic pyrimidinone molecule is synthesized by Biginelli condensation reaction using CeCl3.7H2O as an efficient catalyst. The new molecular structural arrangement of unusual product of Biginelli reaction is analysed using experimental and theoretical techniques. The extent of intermolecular charge transfer and delocalization are estimated and discussed in terms of natural bond orbitals. The optimized geometry reveals the intramolecular hydrogen bonding exists in the studied compound and it is confirmed using NBO analysis. The shifts in vibrational wavenumber due to the hydrogen bondings are curiously analysed with potential energy distributions of vibrations. To scrutinize the nonlinear optical properties of the title molecule first order hyperpolarizability components are calculated and its shows the title molecule is promising candidate for NLO studies. In addition, the active charge sites and energy gap are also identified and discussed.

scholarly journals 4-(4,5-Diphenyl-1H-imidazole-2-yl)phenol: Synthesis and Estimation of Nonlinear Optical Properties using Z-Scan Technique and Quantum Mechanical Calculations

2021 ◽  
Vol 68 (1) ◽  
pp. 170-177
Author(s):  
Fatemeh Mostaghni
Keyword(s):  
Optical Properties ◽  
Dipole Moment ◽  
Title Compound ◽  
Nonlinear Optical ◽  
Energy Gap ◽  
Nbo Analysis ◽  
Nonlinear Optical Properties ◽  
Basis Set ◽  
Third Order ◽  
Theoretical Investigations

In this study, 4-(4,5-Diphenyl-1H-imidazole-2-yl) phenol is successfully synthesized, and its nonlinear optical properties (NLO) are investigated both experimentally and theoretically. Theoretical investigations have been done by using TDDFT and B3LYP functional with usual 6-31+G(d,p) basis set. The results of HOMO-LUMO and NBO analysis show the low energy gap, high total dipole moment, and hyperpolarizabilities (β, γ) as well as the presence of dipolar excited states with relatively significant dipole-moment changes which are linked to the nonlinearity. The z-scan technique confirmed the NLO properties of title compound. The nonlinear absorption coefficient, refractive index, and third-order susceptibility were found to be 4.044 × 10−1 cmW−1, 2.89 × 10−6 cm2W−1 and 2.2627 × 10−6 esu, respectively. The negative sign of n2 indicated the occurrence of self-defocusing nonlinearity. The results show that the title compound can been used as potential NLO material.

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.

scholarly journals Linear and second-order nonlinear optical properties of non-fullerene acceptor derivatives with A-D-A structure

2021 ◽  
Author(s):  
Lijing Gong ◽  
Jing Xu ◽  
Chunping Li ◽  
Xiangyu Zhang ◽  
Zhi Jiang
Keyword(s):  
Optical Properties ◽  
Double Bond ◽  
Nonlinear Optical ◽  
Near Infrared ◽  
Energy Gap ◽  
Reorganization Energy ◽  
Infrared Region ◽  
Hole Transport ◽  
Second Order ◽  
Nonlinear Optical Properties

In this paper, in order to study the relationship between structure and performance, four new NFA derivatives were designed based on the two reported NFA molecules BO-4Cl and BTP-S2 by replacing the BT unit with a less-electron deficient BTz unit and inserting another ethylene double bond between the central core and the terminal groups. The DFT and TD–DFT calculations were applied to invstigate linear and nonlinear optical properties, such as electronic structure, electronic absorption, reorganization energy and the second-order NLO properties. The investigation demonstrates that they are all narrow bandgap derivatives, the absorption spectrum extends to the near-infrared region and using two ethylene double bond is the most effective way to reduce the energy gap, redshift the maximum absorption peak and the middle absorption band, enhance hole transport ability and weaken electron transport ability and enhance second-order NLO response. Considering the smaller electron and hole reorganization energy and the larger static first hyperpolarizability value, the studied NFA derivatives have great potential to become ambipolar charge transport materials and large second-order NLO materials.

Study of the third order nonlinear optical properties of Zn1−xMgxSe and Cd1−xMgxSe crystals

2008 ◽  
Vol 16 (1) ◽  
Author(s):  
B. Derkowska ◽  
F. Firszt ◽  
B. Sahraoui ◽  
A. Marasek ◽  
M. Kujawa
Keyword(s):  
Optical Properties ◽  
Nonlinear Optical ◽  
Energy Gap ◽  
Nonlinear Optical Properties ◽  
Photon Absorption ◽  
Third Order ◽  
Nonlinear Optical Susceptibility ◽  
The Third ◽  
Optical Susceptibility ◽  
Mg Content

AbstractThird order nonlinear optical susceptibilities χ<3> of ternary Zn1−xMgxSe and Cd1−xMgxSe crystals have been measured using standard degenerate four-wave mixing (DFWM) method at 532 nm. The nonlinear transmission technique has been applied to check if our crystals exhibit two-photon absorption. The studied Zn1−xMgxSe and Cd1−xMgxSe solid solutions were grown from the melt by the modified high-pressure Bridgman method. For both crystals the energy gap increases with increasing Mg content.In the case of Zn1−xMgxSe, it was found that the value of third order nonlinear optical susceptibility χ<3> decreases with increasing Mg content. An explanation of this behaviour results from the dependence of optical nonlinearities on the energy band gap Eg of the studied crystals. In the case of Cd1txMgxSe with low content of Mg, no response was observed for the studied wavelength since the energy gap in such crystals is smaller than the photon energy of the used laser radiation.It was also found that the value of third order nonlinear optical susceptibility χ<3> for Cd0.70Mg0.30Se is higher than for Zn0.67Mg0.33Se. This behaviour can be understood if one take into consideration that the free carrier concentration in Cd1−xMgxSe samples is about four orders of magnitude higher than that in Zn1txMgxSe ones with comparable Mg content respectively. It is commonly known that when the electric conductivity increases, the values of nonlinear optical properties increase.From the performed measurements one can conclude that the incorporation of Mg as constituent into ZnSe and CdSe crystals leads to a change of the third order nonlinear optical susceptibilities.

Nonlinear-optical properties of heterogeneous liquid nanophase composites based on high-energy-gap Al2O3nanoparticles

2008 ◽  
Vol 38 (2) ◽  
pp. 154-158 ◽  
Author(s):  
Yu N Kulchin ◽  
A V Shcherbakov ◽  
V P Dzyuba ◽  
S S Voznesenskii ◽  
G T Mikaelyan
Keyword(s):  
Optical Properties ◽  
Nonlinear Optical ◽  
Energy Gap ◽  
High Energy ◽  
Nonlinear Optical Properties

The Synthesis and Optical Properties of Two BOPIMs Containing N,N-Dimethylaminophenyl Groups

2014 ◽  
Vol 488-489 ◽  
pp. 265-268
Author(s):  
Ming Xun Yan ◽  
Ping Shen ◽  
Wei Zhang ◽  
Jin Dong Gong ◽  
Chang Ying Yang
Keyword(s):  
Optical Properties ◽  
Nonlinear Optical ◽  
Energy Gap ◽  
Nonlinear Optical Properties ◽  
Solvatochromic Shift ◽  
Homo And Lumo

The synthesis and nonlinear optical properties of two N, N-dimethylaminophenyl substituted BOPIMs, BOPIM-ma and BOPIM-dma, were investigated. A more significant solvatochromic shift is achieved in BOPIM-ma, which is more sensitive to solven. It is distinct that the energy gap between the HOMO and LUMO for BOPIM-ma, 2.503 ev, is larger than that of BOIM-dma, 2.449 ev, an indication of the functionalization of N,N-dimethylaminophenyl group.

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