First theoretical probe for alkynyl bridged thiophene modified coumarin nonlinear optical materials with D-π-A and A-π-D-π-A structures

2022 ◽  
Author(s):  
Shanggeng Li ◽  
Fanghua Zhu ◽  
Yawen Zhou ◽  
Jiaming Hu ◽  
Jing Li ◽  
...  
Keyword(s):  
Density Functional ◽  
Nonlinear Optical ◽  
Molecular Design ◽  
Energy Levels ◽  
Basis Set ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Text Structures ◽  
Polar Moment ◽  
Vis Spectroscopy

First-principles exploration is very important to molecular design. In this study, geometric structure, intramolecular charge transfer (ICT), energy levels, polar moment, and ultraviolet–visible (UV–Vis) spectroscopy of eight novel and different alkynyl bridged thiophene modified coumarin nonlinear optical molecules with [Formula: see text]-[Formula: see text]-[Formula: see text] and [Formula: see text]-[Formula: see text]-[Formula: see text]-[Formula: see text]-[Formula: see text] structures had been studied by density-functional theory (DFT) calculations within B3LYP hybrid functional using 6-31 [Formula: see text], [Formula: see text] Gaussian type molecular-orbital basis set. This has guiding significance for the design of nonlinear optical molecules and the development of coumarin-based photoelectric molecules.

scholarly journals Influence of water on the surface of graphene

2018 ◽  
Vol 174 ◽  
pp. 06002
Author(s):  
Yunus Kaya ◽  
Yalçin Kalkan ◽  
Rob Veenhof
Keyword(s):  
Density Functional Theory ◽  
Water Molecule ◽  
Density Functional ◽  
Theoretical Models ◽  
Surface Conductivity ◽  
Basis Set ◽  
Hybrid Functional ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Influence Of Water

We have studied how water modifies the surface of graphene and in particular how the surface conductivity of graphene is affected. According to the literature, two types of interactions should be distinguished: physical, where a water molecule remains intact and is located at some distance from the mesh, and chemical, where a water molecule is imbricated in the graphene bond structure. We have developed theoretical models for both types of interactions using the density functional theory (DFT) with the B3LYP hybrid functional combined with the 6-31G(d) basis set. Our calculations show that the surface conductivity of graphene is reduced in the presence of water.

scholarly journals Photoluminescence in a Glucose-coated Sila-fullerane and Its Nanomedicine Applications

2021 ◽  
Author(s):  
Mohammad Qasemnazhand ◽  
Farhad Khoeini ◽  
Farah Marsusi
Keyword(s):  
Cancer Cells ◽  
Density Functional ◽  
High Stability ◽  
Light Response ◽  
Basis Set ◽  
Hybrid Functional ◽  
Radioactive Materials ◽  
Functional Theory ◽  
Glucose Binding ◽  
Chemical Formulas

Abstract In this study, we introduce nano-baits that are formed based on the binding of glucose in a silicon nanoparticle. Sila-dodecahedrane has been selected among of four other famous nanostructures, due to its high stability, biocompatibility and its ability to engineer electronic features. Because of the glucose attached to nano-baits, they are attractive to cancer cells that consume high glucose. In this research, two nano-baits have been modeled with the chemical formulas of Si20H19C6H11O6 and Si20H13(C6H11O6)7. Their optimal structures are obtained using density functional theory (DFT). For this, we use the B3LYP hybrid functional and 6-31+g(d,p) basis set. Vibration frequency calculations show that the glucose binding of a sila-dodecahedrane has a stable bond. These nano-baits with photoluminescence determine the location of cancer cells. By adjusting the number of glucoses attached to these nano-baits, the energy required for their excitation and light response can be adjusted. These nano-baits are a viable alternative to radioactive materials for locating cancer cells.

scholarly journals Spectral characteristics and DFT Study of vanadyl octaethylporphyrin complex

2019 ◽  
Vol 8 (2) ◽  
pp. 132
Author(s):  
Hamza EL HADKI ◽  
Mohammed Salah ◽  
Abdallah Zrineh ◽  
Khadija Marakchi ◽  
Hassna Abou El Makarim ◽  
...  
Keyword(s):  
Density Functional ◽  
Chemical Reactivity ◽  
Spectral Characteristics ◽  
Spectroscopic Properties ◽  
Basis Set ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Density Analysis ◽  
Electron Density Analysis ◽  
Made In

<p>The chemistry of vanadyl porphyrins has been explored using vanadyl octaethylporphyrin as a substance in petroleum porphyrins, crude oils and bitumen. The structural, electronic, thermodynamic, spectroscopic properties are described. The geometry’s optimization of this molecule was done by Density Functional Theory (DFT) using the hybrid Beck three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional (B3LYP) and 6-31G(d) standard basis set. All calculations have been made in the gas phase and in different solvents: benzene, benzonitrile, tetrachloromethane and chloroform. The calculated infrared spectrum was compared with experimental spectroscopic data, and the vibrational assignment was provided. An electron density analysis in terms of natural bond orbitals was conducted to determine the nature of the bonds between the vanadium and nitrogen atoms. The spatial representation of the associated molecular orbitals helped to explain the formation of the V-N bonds and to interpret the chemical reactivity of the compound studied. The electrostatic potential was calculated in order to investigate the reaction properties of the molecule.<strong></strong></p>

Study on the Second-Order Nonlinear Optical Properties of [6]Helicenes with Chromophores

2013 ◽  
Vol 303-306 ◽  
pp. 2563-2566
Author(s):  
Xin Wei Zhang ◽  
Cun Li ◽  
Jun Qi Xu
Keyword(s):  
Density Functional Theory ◽  
Optical Materials ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Molecular Engineering ◽  
Basis Set ◽  
Molecular Configuration ◽  
Functional Theory ◽  
B3lyp Method ◽  
Td Dft

A series of chiral [6]helicenes have been designed using the molecular engineering of organic nonlinear optical materials. The geometries of [6]helicenes 1, 2, 3, 4,5 are optimized using density functional theory (DFT-B3LYP) method at the 6-31g (d, p) basis set level. Based on the obtained stable molecular configuration, we adopt the TDHT/PM3 method and time-dependent density-functional theory (TD-DFT) to calculate the nonlinear optical (NLO) properties and electronic spectra of these molecules. Results show that the static hyperpolarizability βµ alternates between positive value and negative value, whereas it remains positive for the molecues 2 and 3 which have medium magnitudes βµ, 3.4×10-30esu and 9.6×10-30esu respectively. In molecule 5, there exists two competitive charge transfers that reduce the hyperpolarizability β.

scholarly journals NBO, nonlinear optical and thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide

BIBECHANA ◽  
2017 ◽  
Vol 15 ◽  
pp. 131-139
Author(s):  
Bhawani Datt Joshi ◽  
Manoj Kumar Chaudhary
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Thermodynamic Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Natural Bond Orbital ◽  
Nbo Analysis ◽  
Basis Set ◽  
Functional Theory ◽  
Density Functional Theory Level

In this paper, natural bond orbital (NBO) analysis, nonlinear optical and the thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide have been analyzed by employing density functional theory level employing 6-311++G(d,p) basis set. NBO analysis reveals that the intra- intermolecular charge transfer occurs within the molecule leading to the stabilization. The predicted nonlinear optical properties (NLO) like; polarizability and first hyperpolarizabiliy support that the molecule could attract the interests for future investigation.BIBECHANA 15 (2018) 131-139

scholarly journals Predictive calculation of structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule from ab initio and DFT methods

2021 ◽  
Vol 3 (9) ◽  
Author(s):  
M. T. Ottou Abe ◽  
C. L. Nzia ◽  
L. Sidjui Sidjui ◽  
R. A. Yossa Kamsi ◽  
C. D. D. Mveme ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Energy Gap ◽  
Basis Set ◽  
Dft Methods ◽  
Functional Theory ◽  
Hartree Fock ◽  
H Nmr ◽  
Experimental Values

AbstractThe structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule were carried out by density functional theory at the B3LYP, WB97XD level and at the Restricted Hartree–Fock level by employing 6–311G(d,p) basis set. The obtained values of bond lengths, bond angles, 1H NMR and 13C NMR are in good agreement with experimental values. The dipole moment and first static hyperpolarizability show that andirobin can be applied in nonlinear optical devices. HOMO–LUMO energy gap values were found to be greater than 4 eV and lead us to the conclusion that this molecule can be used as insulator in many electronic devices. The thermal energy (E), molar heat capacity at constant volume $$(C_{v}$$ ( C v ) and entropy (S) were also calculated.

scholarly journals A Combined Experimental and Computational Study of Chrysanthemin as a Pigment for Dye-Sensitized Solar Cells

Molecules ◽  
2021 ◽  
Vol 26 (1) ◽  
pp. 225
Author(s):  
Atoumane Ndiaye ◽  
Alle Dioum ◽  
Corneliu I. Oprea ◽  
Anca Dumbrava ◽  
Jeanina Lungu ◽  
...  
Keyword(s):  
Solar Cells ◽  
Density Functional ◽  
Computational Study ◽  
Dye Sensitized Solar Cells ◽  
Basis Set ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Ph Values ◽  
Vis Spectroscopy ◽  
Sensitized Solar Cells

The theoretical study of chrysanthemin (cyanidin 3-glucoside) as a pigment for TiO2-based dye-sensitized solar cells (DSSCs) was performed with the GAUSSSIAN 09 simulation. The electronic spectra of neutral and anionic chrysanthemin molecules were calculated by density functional theory with B3LYP functional and DGDZVP basis set. A better energy level alignment was found for partially deprotonated molecules of chrysanthemin, with the excited photoelectron having enough energy in order to be transferred to the conduction band of TiO2 semiconductor in DSSCs. In addition, we used the raw aqueous extracts of roselle (Hibiscus sabdariffa) calyces as the source of chrysanthemin and the extracts with various pH values were tested in DSSCs. The extracts and photosensitized semiconductor layers were characterized by UV-Vis spectroscopy, and DSSCs based on raw extracts were characterized by current density-voltage measurements.

scholarly journals Experimental and DFT studies on the structural and optical properties of chitosan/polyvinyle pyrrolidone/ZnS nano composites

2021 ◽  
Author(s):  
A. M. Abdelghany ◽  
M.A. Aboelwafa ◽  
M.S. Meikhail ◽  
A Oraby
Keyword(s):  
Experimental Data ◽  
Density Functional ◽  
Energy Gap ◽  
Basis Set ◽  
Hybrid Functional ◽  
Indirect Transition ◽  
Optical Energy Gap ◽  
Functional Theory ◽  
Infrared Measurements ◽  
Potential Basis

Abstract Chitosan/ Polyvinyl pyrrolidone (CS/PVP) semi-natural polymeric blend involving gradient concentrations of ZnS nanoparticles (ZnS-NPS) was prepared via a simple casting method. In conjunction with computational density functional theory approaches (DFT), prepared samples were characterized by UV/Vis spectrophotometric studies and Fourier transform infrared measurements (FTIR) to take into account a detailed description of the different reaction mechanisms within the polymeric matrices. To conduct all calculations, the Becke three-parameter hybrid functional (B3LYP) correlation function used with the electron core potential basis set LANL2DZ was used. A detailed study for different reaction regimes was studied and reaction via Oxygen was observed to be preferred and compatible with that of the experimental data. UV/vis. Absorption experimental data were used to calculate the optical energy gap using the Mott-Davis equation and observed data was found to follow an indirect transition route.

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.

14N NQR Study of Urea and Thiourea

2013 ◽  
Vol 774-776 ◽  
pp. 757-762
Author(s):  
Xue Yi Huang ◽  
Geng Guang Xu ◽  
Feng Long Hao
Keyword(s):  
Density Functional ◽  
Spectroscopic Technique ◽  
Basis Set ◽  
Hybrid Functional ◽  
Detection Mechanism ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Quadrupole Resonance ◽  
Nuclear Quadrupole ◽  
Relative Errors

Nuclear quadrupole resonance (NQR) is a newly developed branch of radio frequency (RF) spectroscopic technique, allowing the detection of many substances containing quadrupole nuclei, such as14N and35Cl, widely existing in explosives and narcotics respectively. In this paper, we focus on the research of its detection mechanism for14N in urea and thiourea. Based on the Density Functional Theory (DFT), employing Beckes three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional (B3LYP), with 6-311++G(d,p) basis set, we have obtained the quantum chemical calculations by using Gaussian 09. Furthermore, experimental results and some discussions related are also presented. At last, we find that the absolute values of relative errors of NQR frequencies are all less than 2%, which indicates that this study is reasonable.

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