scholarly journals Study of 1st and 2nd order nonlinear optical( NLO ) properties of chalcone derivative 3-(4-chlorophenyl)-1-(pyridin-3-yl) prop-2-en-1-one using quantum chemical techniques

2016 ◽  
Vol 4 (1) ◽  
Author(s):  
Ram Kumar Tiwari ◽  
Rakesh Kumar Singh
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Visible Range ◽  
Functional Theory ◽  
Nlo Properties ◽  
Nonlinear Properties ◽  
Chalcone Derivative ◽  
Chemical Techniques

The chalcone derivative 3-(4-chlorophenyl)-1-(pyridin-3-yl) prop-2-en-1-one has been investigated by quantum chemical calculations carried out using density functional theory. The nonlinear optical properties of the molecule are studied in the gas phase. The study shows that the molecule is transparent in the entire visible range. The effect of position of functional groups on the mobility of charges in push-pull type of structure has been discussed. Nonlinear properties of the molecule show that the molecule has a potential candidature for organic NLO material.

scholarly journals Electronic And Nonlinear Optical Features of Inorganic Ga12N12 Nanocage Decorated With Alkali Metals (Li, Na and K)

2021 ◽  
Author(s):  
Azadeh Jamshidi ◽  
Zeinab Biglari
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Alkali Metals ◽  
Nonlinear Optical ◽  
Interaction Energies ◽  
First Hyperpolarizability ◽  
Negative Interaction ◽  
Functional Theory ◽  
Nlo Properties ◽  
Homo Lumo

Abstract The effect of alkali metals (Li, Na and K) interaction on the nonlinear optical response (NLO) of Ga12N12 nanocage has been performed using density functional theory (DFT) calculations. The results show that the exo-M@Ga12N12 structures are energetically favorable with negative interaction energies in the range of ‒1.50 to ‒2.28 eV. The electronic properties of decorated structures are strongly sensitive to interaction with the alkali metals. The HOMO-LUMO gap of Ga12N12 is reduced by about 70% due to the decoration with alkali metals. It is obtained that the adsorption of alkali metals over the tetragonal ring of Ga12N12 nanocage remarkably enhances the first hyperpolarizability up to 6.5×104 au. The results display that decorating Ga12N12 nanocage with alkali metals can be introduced it as a novel inorganic nanomaterial with significant NLO properties.

Structural, Electronic and Nonlinear Optical Properties of Novel Derivatives of 9,12-Diiodo-1,2-dicarba-closo-dodecaborane: Density Functional Theory Approach

2018 ◽  
Vol 73 (11) ◽  
pp. 1037-1045 ◽  
Author(s):  
Aijaz Rasool Chaudhry ◽  
Shabbir Muhammad ◽  
Ahmad Irfan ◽  
Abdullah G. Al-Sehemi ◽  
Bakhtiar Ul Haq ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Molecular Orbitals ◽  
Basis Set ◽  
Theory Approach ◽  
Dft Methods ◽  
Functional Theory ◽  
Nlo Properties ◽  
Derivatives Of

AbstractUsing density functional theory (DFT) methods, we shed light on the structural, optical, electronic, and nonlinear optical (NLO) properties of three derivatives of 9,12-diiodo-1,2-dicarba-closo-dodecaborane(12) (C2H10B10I2). The DFT and time-dependent DFT methods are considered very precise and practical to optimize the ground and excited state geometries, respectively. A vibrant intramolecular charge transfer from highest occupied molecular orbitals (HOMOs) to the lowest unoccupied molecular orbitals (LUMOs) was observed in all compounds. The geometrical parameters of the experimental crystal structure, i.e. bond lengths/angles, have been successfully reproduced. The HOMO and LUMO energies, as well as their energy gaps (Eg), were also calculated and compared with each other for all derivatives. The effect of attached groups on electronic, optical, and NLO properties along with detailed structure-property relationship was discussed. For NLO response, the CAM-B3LYP functional along with relatively larger basis set 6-31+G** (for hydrogen, carbon, boron, and oxygen atoms) and LANL2DZ (for iodine atoms) have been used to optimize the compounds at ground states. The calculation of second-order NLO polarizabilities (βtot) shows that compounds 2 and 3 possess the βtot amplitudes of 3029 and 4069 a.u., respectively, with CAM-B3LYP method that are reasonably larger than similar prototype molecules. Owing to their unique V-shapes, the nonlinear anisotropy values are found to be 0.63, 0.34, and 0.44 for compounds 1–3, respectively, which show the significant two-dimensional character of these compounds. Thus, the NLO amplitudes as well as the nonlinear anisotropies indicate that the above-entitled compounds are good contenders for optical and NLO applications.

scholarly journals HEAT OF HYDRATION OF DIETHYLSULFONE BY QUANTUM CHEMICAL CALCULATION

2018 ◽  
Vol 61 (8) ◽  
pp. 17
Author(s):  
Ashot S. Mkhitaryan ◽  
Zakar K. Papanyan ◽  
Liana S. Gabrielyan ◽  
Shiraz A. Markarian
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Density Functional ◽  
Energy Surface ◽  
Average Energy ◽  
Functional Theory ◽  
The Density Functional Theory

The quantum chemical study of the hydration of diethyl sulfone was performed by using Gaussian 09 software package. The conformational analysis of the isolated molecule of diethyl sulfone is performed by the restricted Hartree-Fock (RHF) and the density functional theory (DFT/B3PW91) methods with 6-311++G(d,p) extended basis set. The analysis of the potential energy surface revealed the existence of four stable conformers of diethyl sulfone with different degrees of degeneracy. The nature of stationary points on the potential energy surface is verified by the complete gas phase optimization and the vibrational analysis. The global minimum is the conformer with two (CCSC) dihedral angles equal 180°. The fractional population distribution of different conformers is determined by Boltzmann distribution. The average energy of the diethyl sulfone molecule in vacuum is calculated. To account the effect of solvent the self-consistent reaction field (SCRF) method, particularly, solvent model based on electron density (SMD), was employed. It is shown, that solvent affects on the relative population of conformers. The thermodynamic parameters, in particular enthalpy, for the conformers of diethyl sulfone are determined both in the gas phase and in the aqueous solution. The average energy of diethyl sulfone in water is calculated. It is shown, that although the dissolution of crystalline diethyl sulfone in water is an endothermic process, the hydration of diethyl sulfone molecules occurs with the release of heat. The heat of dissolution of diethyl sulfone calculated by the density functional theory is consistent with the experimental data.

scholarly journals Density Functional Theory Predictions of the Nonlinear Optical (NLO) Properties in Triphenylamine based α-Cyanocinnamic Acid Compounds: Effect of Fluorine on NLO Response

2019 ◽  
Vol 62 (3) ◽  
Author(s):  
Muhammad Ramzan Saeed Ashraf Janjua Janjua
Keyword(s):  
Phenyl Ring ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Second Order ◽  
Functional Theory ◽  
Nlo Properties ◽  
Nlo Response ◽  
Nlo Materials ◽  
Cyanocinnamic Acid ◽  
Insight Into

In this study, the energy gaps, second-order nonlinear optical (NLO) properties and dipole polarizabilities of triphenylamine based α-cyanocinnamic acid acetylene derivatives have been investigated via using time-dependent density functional response theory. These compounds were designed theoretically by fluorine (F) atom substitution at different positions of phenyl ring end of the α-cyanocinnamic acid segment. The results have indicated that the systems substituted by fluorine show remarkable NLO second-order response, especially D4 system with computed static second-order polarizability (βtot) of 70537.95 (a.u). Hence, these materials have the likelihood to be an excellent second-order nonlinear optical (NLO) materials. The βtot value suggests that along the x-axis the charge transfer (CT) from triphenylamine to α-cyanocinnamic acid (D-A) plays a key role in NLO response; whereas α-cyanocinnamic acid acts as an acceptor (A) and triphenylamine acts as a donor (D) in all the studied systems. Incorporation of an electron acceptor (F) at the phenyl ring end of the α-cyanocinnamic acid segment increases the computed βtot values. The present investigation therefore provides an important insight into the remarkably greater NLO properties of α-cyanocinnamic acid and triphenylamine attached via acetylene.

scholarly journals Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes

2019 ◽  
Vol 2019 ◽  
pp. 1-14
Author(s):  
Y. Tadjouteu Assatse ◽  
G. W. Ejuh ◽  
F. Tchoffo ◽  
J. M. B. Ndjaka
Keyword(s):  
Gas Phase ◽  
Density Functional ◽  
Molecular Descriptors ◽  
Structural Parameters ◽  
Computational Studies ◽  
Functional Theory ◽  
Quantum Molecular Descriptors ◽  
Nlo Properties ◽  
Oniom Method ◽  
Good Agreement

Density functional theory (DFT) calculations were performed on a fluorouracil derivative at the B3LYP/6−31+G(d) level. Furthermore, the ONIOM method was performed to investigate the possibility of its confinement inside capped nanotubes. The results found of the structural parameters of the optimized molecule are in good agreement with experimental data. The analysis of thermodynamic properties leads us to predict that the confinement of the studied molecule inside capped nanotubes SWCNT(12,0), SWCNT(14,0), and SWCNT(16,0) is possible. The large Eg values found suggest a good stability for the studied molecule. The predicted nonlinear optical (NLO) properties of the studied molecule are much greater than those of urea. Thereby, it is a good candidate as second-order NLO material. The calculated ∆Gsol values suggest that the studied molecule is more soluble than the 5-FU molecule. The results of quantum molecular descriptors show that the studied molecule is hard electrophile and strongly reactive.

Switchable second-order nonlinear optical response of platinum-sensitized dithienylethenes

2019 ◽  
Vol 18 (04) ◽  
pp. 1950022
Author(s):  
Xiao-Yun Liu ◽  
Zhi-Yuan Shi ◽  
Jin-Ting Ye ◽  
Hui-Ying Wang ◽  
Hong-Qiang Wang ◽  
...  
Keyword(s):  
Density Functional ◽  
Nonlinear Optical ◽  
Dft Method ◽  
Second Order ◽  
Computational Formula ◽  
Functional Theory ◽  
Nlo Properties ◽  
Closed Ring ◽  
The Density Functional Theory ◽  
Ring Complexes

The electronic structure and the nonlinear optical (NLO) properties of a series of platinum-sensitized dithienylethenes (DTEs) were investigated by using the density functional theory (DFT) method. DFT calculations reveal that the second-order NLO properties of complexes significantly increase with the DTE ligand being directly linked with terpyridine–Pt(II) complexes. Due to the good [Formula: see text]-conjugated characteristics, closed-ring complexes possess much larger second-order NLO properties than the corresponding open-ring complexes. The computational [Formula: see text] values are in the order of 3c ([Formula: see text] esu) [Formula: see text] 3o ([Formula: see text] esu) [Formula: see text] 4c ([Formula: see text] esu) [Formula: see text] 4o ([Formula: see text] esu) [Formula: see text] 1 ([Formula: see text] esu) [Formula: see text] 2c ([Formula: see text] esu) [Formula: see text] 2o ([Formula: see text] esu). Among all calculated platinum-sensitized dithienylethenes, 3c has the largest second-order NLO properties. The 4c and 4o have almost the same [Formula: see text] values and the [Formula: see text] value of 4o is slightly larger than that of 2o because the ether bonds can significantly prevent charge transfer within the complexes.

Solvent effects on nonlinear optical response of certain tetrammineruthenium(II) complexes of modified 1,10-phenanthrolines

2013 ◽  
Vol 91 (12) ◽  
pp. 1303-1309 ◽  
Author(s):  
Muhammad Ramzan Saeed Ashraf Janjua ◽  
Asif Mahmood ◽  
Farooq Ahmad
Keyword(s):  
Optical Properties ◽  
Gas Phase ◽  
Solvent Effects ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Structural Modification ◽  
Solvent Polarity ◽  
Nonlinear Optical Properties ◽  
Functional Theory ◽  
Wide Range

In this research paper, we have reported solvent effects on nonlinear optical properties of tetrammineruthenium(II) complexes of modified 1,10-phenanthrolines. Polarizability and hyperpolarizability were calculated in the gas phase, benzene (ε = 2.3), THF (ε = 7.52), dichloromethane (ε = 8.93), acetone (ε = 21.01), methanol (ε = 33.00), acetonitrile (ε = 36.64), and water (ε = 80.10) using density functional theory. These solvents cover a wide range of polarities. The results of theoretical investigation have shown that nonlinear optical properties significantly increased with the increase of solvent polarity. Solvent strongly affected hyperpolarizability as compared with polarizability. Nonlinear optical properties were also changed by the change of functional. Hyperpolarizability significantly changed with the change of functional as compared with polarizability. The results of this study indicate that like structural modification, polarity of the medium can significantly change the nonlinear optical properties.

A Theoretical Investigation on Second-Order NLO Properties of Organic Substitutions of [Mo6O19]2- and [MoW5O19]2-

2019 ◽  
Vol 960 ◽  
pp. 268-273
Author(s):  
Qi Li ◽  
Xiu Hua Yuan
Keyword(s):  
Molecular Structure ◽  
High Performance ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Second Order ◽  
Functional Theory ◽  
Nlo Properties ◽  
Potential Applications ◽  
Nlo Materials ◽  
Different Parts

In this study, density functional theory (DFT) was used to calculate second-order polarizabilities and second-order polarizabilities densities of a series of organic substitution for Lindqvist-type polyoxometalates (POMs), and the nonlinear optical (NLO) properties was also analyzed. We found that βzzz has the main contribution to β value. The expansion of molecular structure on z-axis greatly increased second-order polarizabilities. Both the size of the organic segments and metal hybridization exert an influence on β value. The analysis on the second-order polarizabilities density is used to explain the NLO phenomenon. In the present investigation, metal hybridization and π-conjugation changed the contribution of βzzz value from different parts. The results of this work will contribute to the potential applications in high-performance NLO materials.

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