scholarly journals Structural, Vibrational, Electronic and Optical Properties of 3-methoxy-2,4,5-trifluorobenzoic Acid Using DFT Calculations

2020 ◽  
Vol 36 (05) ◽  
pp. 825-833
Author(s):  
S. Jeyavijayan ◽  
Palani Murugan
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Charge Transfer ◽  
Nonlinear Optical ◽  
Energy Gap ◽  
Intramolecular Charge Transfer ◽  
Structural Characteristics ◽  
First Hyperpolarizability ◽  
B3lyp Calculations ◽  
Ft Raman

The molecular vibrations of 3-methoxy-2,4,5-trifluorobenzoic acid (MFBA) were studied by recording the FTIR and FT-Raman spectra and the vibrational frequencies have been compared with the DFT-B3LYP calculations. The optimized structural characteristics of the molecule have been studied by both calculated and experimental data. NBO analyses and the LUMO-HOMO energy gap of the molecule shows the intramolecular charge transfer interaction. Further, the nonlinear optical properties of MFBA have been investigated from the calculated values of first hyperpolarizability and total dipolemoment. The electrostatic potential and Mulliken charges of MFBA have also been performed.

scholarly journals Aggregation Induced Emission and Nonlinear Optical Properties of an Intramolecular Charge-Transfer Compound

Materials ◽  
2021 ◽  
Vol 14 (8) ◽  
pp. 1909
Author(s):  
Songhua Chen ◽  
Rui Luo ◽  
Xinyue Li ◽  
Meiyun He ◽  
Shanshan Fu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Charge Transfer ◽  
Solid State ◽  
Nonlinear Optics ◽  
Nonlinear Optical ◽  
High Efficiency ◽  
Intramolecular Charge Transfer ◽  
Dye Sensitized Solar Cells ◽  
Nonlinear Optical Properties ◽  
Aggregation Induced Emission

Intramolecular charge transfer (ICT) compounds have attracted wide attention for their potential applications in optoelectronic materials and devices such as fluorescent sensors, dye-sensitized solar cells, organic light emitting diodes and nonlinear optics. In this work, we have synthesized a new ICT compound, dimethyl-[4-(7-nitro-benzo[1,2,5]thiadiazol-4-yl)-phenyl]-amine (BTN), and have fabricated it into low dimensional micro/nano structures with well-defined morphologies. These self-assembled nanostructures exhibit high efficiency solid state fluorescence via an aggregation induced emission mechanism, which overcomes the defect of fluorescence quenching caused by aggregation in the solid state of traditional luminescent materials. We also explored and studied the nonlinear optical properties of this material through the Z-scan method, and found that this material exhibits large third-order nonlinear absorption and refraction coefficients, which promises applications of the materials in the fields of nonlinear optics and optoelectronics.

scholarly journals Third- and high-order nonlinear optical properties of an intramolecular charge-transfer compound

RSC Advances ◽  
2017 ◽  
Vol 7 (8) ◽  
pp. 4825-4829 ◽  
Author(s):  
C. Wang ◽  
C. Fan ◽  
C. Yuan ◽  
G. Yang ◽  
X. Li ◽  
...  
Keyword(s):  
Optical Properties ◽  
Charge Transfer ◽  
Nonlinear Optical ◽  
Intramolecular Charge Transfer ◽  
High Order ◽  
Nonlinear Optical Properties ◽  
Phase Object ◽  
Fifth Order

An oligo(phenylenevinylene) bridged intramolecular charge-transfer (ICT) compound, (TCNQ)2OPV3, has been synthesized and its third- and fifth-order nonlinear optical properties have been determined by measurement with the 4f system with a phase-object.

scholarly journals Theoretical Studies of Reactivity Descriptors, Electronic and Nonlinear Optical Properties of Multifunctionalized Fullerene Ylide With Acetylsalicylic Acid.

2021 ◽  
Author(s):  
Christian Aimé Njeumen ◽  
Geh Wilson Ejuh ◽  
Yannick Tadjouteu Assatse ◽  
Richard Arnaud Yossa Kamsi ◽  
Jean Marie Bienvenu Ndjaka
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Charge Transfer ◽  
Dft Calculations ◽  
Acetylsalicylic Acid ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Theoretical Studies ◽  
Vibrational Modes ◽  
Reactivity Descriptors

Abstract DFT calculations were performed to study the nanostructures obtained by the multifunctionalization of one and two acetylsalicylic acid radicals on fullerene ylide. The increase in the number of aspirin molecules functionalized on fullerene ylide increases the energy stability of the formed nanostructures. The analysis of the vibrational spectra of these nanostructures shows that the formed systems are stable and present some vibrational modes in accordance with the experimental data. The degree of solubility and polarity of these nanostructures increases with the number of functionalized molecules. Multifunctionalization considerably improves the nonlinear optical properties of the modeled nanostructures. With functionalization of isolated aspirin molecule, the electronic properties are very improved, not too much passing to multifunctionalization. The formed nanostructures are soft, more electrophilic and more reactive than the aspirin molecule, but with multifunctionalization the charge transfer decreases.

scholarly journals Imidazole as a parent π-conjugated backbone in charge-transfer chromophores

2012 ◽  
Vol 8 ◽  
pp. 25-49 ◽  
Author(s):  
Jiří Kulhánek ◽  
Filip Bureš
Keyword(s):  
Optical Properties ◽  
Charge Transfer ◽  
Nonlinear Optical ◽  
Intramolecular Charge Transfer ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Research Activities ◽  
Prospective Application ◽  
Pull Systems ◽  
Linear And Nonlinear

Research activities in the field of imidazole-derived push–pull systems featuring intramolecular charge transfer (ICT) are reviewed. Design, synthetic pathways, linear and nonlinear optical properties, electrochemistry, structure–property relationships, and the prospective application of such D-π-A organic materials are described. This review focuses on Y-shaped imidazoles, bi- and diimidazoles, benzimidazoles, bis(benzimidazoles), imidazole-4,5-dicarbonitriles, and imidazole-derived chromophores chemically bound to a polymer chain.

Synthesis and Study of Novel Benzothiazole Derivatives with Potential Nonlinear Optical Properties

2007 ◽  
Vol 72 (8) ◽  
pp. 1069-1093 ◽  
Author(s):  
Ivica Sigmundová ◽  
Pavol Zahradník ◽  
Dušan Loos
Keyword(s):  
Optical Properties ◽  
Charge Transfer ◽  
Nonlinear Optical ◽  
Intramolecular Charge Transfer ◽  
Theoretical Studies ◽  
Chemical Parameters ◽  
Benzothiazole Derivatives ◽  
Physico Chemical ◽  
Acceptor Group ◽  
Pull Systems

The synthesis of new benzothiazole push-pull systems as candidates for NLO-phores is described. Spectral (UV/VIS and solvatochromic) and theoretical studies (electronic properties based on semiempirical AM1 and PM3 methods) of the prepared compounds were carried out. The structure and physico-chemical parameters affecting the push-pull character and intramolecular charge transfer (ICT) of the studied compounds have been investigated and compounds with enhanced hyperpolarizability β have been predicted. The benzothiazolium salts were found to be much more effective NLO-phores in comparison with the corresponding neutral benzothiazoles. The 4-NPh2 group is the most effective donor. The extension of conjugated bridge improves the studied NLO characteristics. An additional acceptor group bonded to the heterocycle causes a red shift of λmax but does not increase hyperpolarizability.

Molecular structure, spectroscopic (IR, Raman, Ultra Violet-Visible) and nonlinear optical investigation on DCBLPZ: A novel semiorganic NLO material

2015 ◽  
Vol 14 (08) ◽  
pp. 1550061 ◽  
Author(s):  
Mohammed Shkir ◽  
V. K. Jain ◽  
S. AlFaify ◽  
M. M. Abutalib ◽  
I. S. Yahiya ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Molecular Orbital ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Intramolecular Charge Transfer ◽  
Ultra Violet ◽  
First Hyperpolarizability ◽  
Functional Theory ◽  
Good Agreement

Dichlorobis(L-proline) zinc(II) (DCBLPZ) is an excellent nonlinear optical (NLO) material because of its ability to exhibit high second harmonic generation and having significant optical transparency. In this work, electro-optical properties of the titled material has been thoroughly investigated by Hartree–Fock (HF) and Density functional theory using different basis sets in C1 symmetry. The calculated geometrical parametres and vibrational frequencies were found to be in good agreement with reported experimental results. Highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) studies were carried out to understand the intramolecular charge transfer within the molecule. Total dipole moment ([Formula: see text]), polarizability ([Formula: see text]), anisotropy of polarizability ([Formula: see text] and first hyperpolarizability ([Formula: see text]) values were calculated. The static first hyperpolarizability value is found to be six times higher than urea. Ultra violet-visible spectrum of DCBLPZ molecule was calculated by time-dependent density functional theory (TD-DFT) in gas phase using different functionals. The calculated value of absorption wavelength was found at 234[Formula: see text]nm using TD-B3LYP/[Formula: see text]* level of theory and was in good agreement with experimental value (230[Formula: see text]nm) than other applied methods. Our results give us flexibilty to predict about possible intramolecular charge transfer from both the chlorine atoms toward both the proline units through zinc atom in the studied metallic complex. The other important parametres such as frontier molecular orbital’s (FMO), global reactivity descriptors and molecular electrostatic potential have also been calculated and discussed.

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