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>

scholarly journals Spectral characteristics and DFT Study of vanadyl octaethylporphyrin complex

2019 ◽  
Vol 8 (2) ◽  
pp. 132-139
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

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.

scholarly journals Density Functional Theory and Molecular Docking Investigations of the Chemical and Antibacterial Activities for 1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3631
Author(s):  
Ahmed M. Deghady ◽  
Rageh K. Hussein ◽  
Abdulrahman G. Alhamzani ◽  
Abeer Mera
Keyword(s):  
Density Functional Theory ◽  
Antibacterial Activity ◽  
Molecular Docking ◽  
Carbonyl Group ◽  
Active Sites ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Basis Set ◽  
Molecular Docking Study ◽  
Functional Theory

The present investigation informs a descriptive study of 1-(4-Hydroxyphenyl) -3-phenylprop-2-en-1-one compound, by using density functional theory at B3LYP method with 6-311G** basis set. The oxygen atoms and π-system revealed a high chemical reactivity for the title compound as electron donor spots and active sites for an electrophilic attack. Quantum chemical parameters such as hardness (η), softness (S), electronegativity (χ), and electrophilicity (ω) were yielded as descriptors for the molecule’s chemical behavior. The optimized molecular structure was obtained, and the experimental data were matched with geometrical analysis values describing the molecule’s stable structure. The computed FT-IR and Raman vibrational frequencies were in good agreement with those observed experimentally. In a molecular docking study, the inhibitory potential of the studied molecule was evaluated against the penicillin-binding proteins of Staphylococcus aureus bacteria. The carbonyl group in the molecule was shown to play a significant role in antibacterial activity, four bonds were formed by the carbonyl group with the key protein of the bacteria (three favorable hydrogen bonds plus one van der Waals bond) out of six interactions. The strong antibacterial activity was also indicated by the calculated high binding energy (−7.40 kcal/mol).

SOLVENT EFFECTS ON THE ELECTRONIC STRUCTURE AND NON-LINEAR OPTICAL PROPERTIES OF PYRENE AND SOME OF ITS DERIVATIVES BASED ON DENSITY FUNCTIONAL THEORY

2021 ◽  
Vol 4 (4) ◽  
pp. 236-251
Author(s):  
A. S. Gidado ◽  
L. S. Taura ◽  
A. Musa
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Energy Gap ◽  
Chemical Reactivity ◽  
Basis Set ◽  
Lumo Energy ◽  
Functional Theory ◽  
Organic Optoelectronic ◽  
Homo Lumo

Pyrene (C16H10) is an organic semiconductor which has wide applications in the field of organic electronics suitable for the development of organic light emitting diodes (OLED) and organic photovoltaic cells (OPV). In this work, Density Functional Theory (DFT) using Becke’s three and Lee Yang Parr (B3LYP) functional with basis set 6-311++G(d, p) implemented in Gaussian 03 package was  used to compute total energy, bond parameters, HOMO-LUMO energy gap, electron affinity, ionization potential, chemical reactivity descriptors, dipole moment, isotropic polarizability (α), anisotropy of polarizability ( Δ∝) total first order hyper-polarizability () and second order hyperpolarizability (). The molecules used are pyrene, 1-chloropyrene and 4-chloropyrene  in gas phase and in five different solvents: benzene, chloroform, acetone, DMSO and water. The results obtained show that solvents and chlorination actually influenced the properties of the molecules. The isolated pyrene in acetone has the largest value of HOMO-LUMO energy gap of and is a bit closer to a previously reported experimental value of  and hence is the most stable. Thus, the pyrene molecule has more kinetic stability and can be described as low reactive molecule. The calculated dipole moments are in the order of 4-chloropyrene (1.7645 D) < 1-chloropyrene (1.9663 D) in gas phase. The anisotropy of polarizability ( for pyrene and its derivatives were found to increase with increasing polarity of the solvents.  In a nutshell, the molecules will be promising for organic optoelectronic devices based on their computed properties as reported by this work.

scholarly journals Molecular Geometry, NLO, MEP, HOMO-LUMO and Mulliken Charges of Substituted Piperidine Phenyl Hydrazines by Using Density Functional Theory

2019 ◽  
Vol 32 (2) ◽  
pp. 401-407
Author(s):  
M. Dinesh Kumar ◽  
P. Rajesh ◽  
R. Priya Dharsini ◽  
M. Ezhil Inban
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Molecular Geometry ◽  
Basis Set ◽  
Functional Theory ◽  
B3lyp Method ◽  
Reactivity Descriptor ◽  
Homo Lumo ◽  
Optimized Geometries

The quantum chemical calculations of organic compounds viz. (E)-1-(2,6-bis(4-chlorophenyl)-3-ethylpiperidine-4-ylidene)-2-phenyl-hydrazine (3ECl), (E)-1-(2,6-bis(4-chlorophenyl)-3-methylpiperidine-4-ylidene)-2-phenylhydrazine (3MCl) and (E)-1-(2,6-bis(4-chloro-phenyl)-3,5-dimethylpiperidine-4-ylidene)-2-phenylhydrazine (3,5-DMCl) have been performed by density functional theory (DFT) using B3LYP method with 6-311G (d,p) basis set. The electronic properties such as Frontier orbital and band gap energies have been calculated using DFT. Global reactivity descriptor has been computed to predict chemical stability and reactivity of the molecule. The chemical reactivity sites of compounds were predicted by mapping molecular electrostatic potential (MEP) surface over optimized geometries and comparing these with MEP map generated over crystal structures. The charge distribution of molecules predict by using Mulliken atomic charges. The non-linear optical property was predicted and interpreted the dipole moment (μ), polarizability (α) and hyperpolarizability (β) by using density functional theory.

scholarly journals DFT and TD-DFT Study of Structure and Properties of Semiconductive Hybrid Networks Formed by Bismuth Halides and Different Polycyclic Aromatic Ligands

2011 ◽  
Vol 8 (s1) ◽  
pp. S195-S202
Author(s):  
Y. Belhocine ◽  
M. Bencharif
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Relativistic Effects ◽  
Spectroscopic Properties ◽  
Basis Set ◽  
Dft Methods ◽  
Functional Theory ◽  
Td Dft ◽  
Polycyclic Aromatic

The structure and spectroscopic properties of polycyclic aromatic ligands of 2,3,6,7,10,11-hexakis (alkylthio) triphenylene (alkyl: methyl, ethyl, and isopropyl; corresponding to the abbreviations of the molecules: HMTT, HETT and HiPTT) were studied using density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods with triple-zeta valence polarization (TZVP) basis set. It was shown that the type of functional theory used, Becke-Perdew (BP) and Leeuwen-Baerends (LB94) implemented in Amsterdam Density functional (ADF) program package, does not have essential influence on the geometry of studied compounds in both ground and excited states. However, significant differences were obtained for the band gap values with relativistic effects of the zero order regular approximation scalar corrections (ZORA) and LB94 functional seems to reproduce better the experimental optical band gap of these systems.

scholarly journals Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors

2019 ◽  
Vol 2019 ◽  
pp. 1-12
Author(s):  
Norma Flores-Holguín ◽  
Juan Frau ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Density Functional ◽  
Chemical Reactivity ◽  
Basis Set ◽  
Carotenoid Pigments ◽  
Density Functionals ◽  
Solvation Model ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
Chemical Reactivity Descriptors

Five density functionals, CAM-B3LYP, LC-ωHPBE, MN12SX, N12SX, and ωB97XD, in connection with the Def2TZVP basis set were assessed together with the SMD solvation model for the calculation of the molecular properties, chemical reactivities, and solubilities of some pigments derived from astaxanthin, β-cryptoxanthin, fucoxanthin, myxol, siphonaxanthin, siphonein, and zeaxanthin marine carotenoids in the presence of different solvents (hexane, methanol, ethanol, and water). All the chemical reactivity descriptors for the systems were calculated via conceptual density functional theory (CDFT). Finally, the potential bioavailability and druggability as well as the bioactivity scores for the marine carotenoid pigments were predicted through different methodologies already reported in the literature, which have been previously validated during the study of other natural products obtained from marine sources.

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.

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