scholarly journals Molecular modeling analyses for polyvinylidene X (X=F, Cl, Br and I)

2019 ◽  
Vol 9 (2) ◽  
pp. 3890-3893 ◽  
Keyword(s):  
Dipole Moment ◽  
Molecular Modeling ◽  
Bond Length ◽  
Electronic Properties ◽  
Energy Gap ◽  
Semiempirical Calculations ◽  
Physical Parameters ◽  
Total Dipole Moment ◽  
Electro Negativity

Polyvinylidene (PVDF) substituted with different halogens (F, Cl, Br and I) has been studied theoretically by performing some semiempirical calculations at PM3 to obtain some physical parameters and improve the electronic properties. As a result of substitution bond length increases from 1.1083 Ǻ to 1.9921 Ǻ; bond angels decreased from 105.5120° to95.3750°; total dipole moment is increased from 0.0013 to 9.8242 Debye and the energy gap is decreased from 14.2929 to 6.1591eV. In addition, ESP results are indicated that the electro-negativity of the studied model molecules is increased upon substitution. The change in these calculated physical parameters reflects the reactivity of PVD.

Effect of Blending on the Enhancement of Electronic Properties of Biopolymers

2016 ◽  
Vol 13 (10) ◽  
pp. 6800-6802
Author(s):  
Naziha Suliman Alghunaim
Keyword(s):  
Hydrogen Bonding ◽  
Dipole Moment ◽  
Molecular Modeling ◽  
Band Gap ◽  
Electronic Properties ◽  
Band Gap Energy ◽  
The Other ◽  
Total Dipole Moment ◽  
Gap Energy ◽  
Chitosan Blends

Chitosan (Cs), gelatin (Gel) and starch (Str) are blended together to investigate the effect of blending upon the electronic properties of biopolymers. Three blends namely 25%, 50% and 75% of (Cs/Gel) and (Cs/Str) respectively. FTIR were utilized to ensure the occurrence of the proposed blend. The FTIR spectra show the occurrence of hydrogen bonding which indicated that the assigned blend is formed as a result of hydrogen bonding of NH2 and COOH terminals. Electronic properties are indicated with molecular modeling technique at PM6 semiemperical level. Modeling results indicate that, as far as starch and gelatin ratios increased in chitosan blends, the band gap energy is decreased in one hand while the total dipole moment is increased on the other hand.

scholarly journals Effect of hydration on the physical properties of glucose

2019 ◽  
Vol 9 (4) ◽  
pp. 4114-4118 ◽  
Keyword(s):  
Quantum Mechanics ◽  
Dipole Moment ◽  
Band Gap ◽  
Electronic Properties ◽  
Band Gap Energy ◽  
Molecular Electrostatic Potentials ◽  
Total Dipole Moment ◽  
Gap Energy ◽  
Homo Lumo ◽  
Electro Negativity

The effect of hydration on the electronic properties of glucose (Gl) is studied by quantum mechanics by using DFT procedures atB3LYP/6-31g(d,p). Total dipole moment, the highest and the lowest occupied molecular orbital (HOMO/LUMO band gap energy) and molecular electrostatic potentials (ESPs) are calculated at the same level of theory for all model molecules. The results indicated that there is an enhancement in the electronic properties of Gl where TDM of Gl is increased from2.5454Debye to 4.3157Debye while HOMO/LUMO band gap energy is decreased from 13.0994 eV to 3.2749 eV. Also, the calculated ESP results are indicated that the electro-negativity is increased due to hydration which means that the reactivity is increased and hence the electronic properties are improved.

scholarly journals Molecular Modeling Analyses for Electronic Properties of CNT/TiO2 Nanocomposites

2021 ◽  
Author(s):  
H. Elhaes ◽  
M. Morsy ◽  
I. S. Yahia ◽  
M. Ibrahim
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Computational Time ◽  
Bandgap Energy ◽  
Physical Parameters ◽  
Total Dipole Moment ◽  
Complex State ◽  
Functional Theory ◽  
Homo Lumo

Abstract Electronic properties of carbon nanotube (CNT) is enhanced with the help of metal oxides which in turn paves the way toward functionality of CNT for many applications based on their electronic properties. Accordingly, density functional theory at B3LYP/3-21g** is utilized to model the decoration of CNT and TiO 2 . 7 molecules of TiO 2 are interacted with the CNT surface as adsorb state and complex. As a result of this decoration, a change in the Mulliken atomic charges of a carbon atom which is interacted with the metal is recorded, changing both the total dipole moment and HOMO/LUMO bandgap energy. The molecular electrostatic potential is localized toward the left side for the adsorb state then up and down for the complex state, which enhances the probability of forming hydrogen bonding with the surrounding. The change in the physical parameters of the surface promotes the decorated CNT for many applications. For verification, CNT is prepared with homemade CVD then decorated with TiO 2 . XRD, TEM, and TGA confirmed that TiO 2 is located on the surface. Finally, the FTIR spectrum indicated that the studied model is suitable for the investigated system regarding both accuracy and computational time.

scholarly journals Morphological characterization and electronic properties of pristine and oxygen-exposed graphene nanoribbons on Ag(110)

2021 ◽  
Author(s):  
Jose Eduardo Barcelon ◽  
Marco Smerieri ◽  
Giovanni Carraro ◽  
Pawel Wojciechowski ◽  
Luca Vattuone ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Quantum Confinement ◽  
Energy Gap ◽  
Graphene Nanoribbons ◽  
Morphological Characterization

Graphene nanoribbons (GNRs) are at the frontier of research on graphene materials since the 1D quantum confinement of electrons allows for the opening of an energy gap.

Molecular Modeling Studies on 2,4-Disubstituted Imidazopyridines as Anti-Malarials: Atom-Based 3D-QSAR, Molecular Docking, Virtual Screening, In-Silico ADMET and Theoretical Analysis

2021 ◽  
pp. 2150012
Author(s):  
Suraj N. Mali ◽  
Anima Pandey
Keyword(s):  
Molecular Docking ◽  
Molecular Modeling ◽  
Virtual Screening ◽  
In Silico ◽  
Energy Gap ◽  
3D Qsar ◽  
Modeling Studies ◽  
In Vitro Investigation ◽  
In Silico Admet ◽  
Molecular Modeling Studies

Malarial parasites have been reported for moderate-high resistance towards classical antimalarial agents and henceforth development of newer novel chemical entities targeting multiple targets rather than targeting single target will be a highly promising strategy in antimalarial drug discovery. Herein, we carried out molecular modeling studies on 2,4-disubstituted imidazopyridines as anti-hemozoin formation inhibitors by using Schrödinger’s molecular modeling package (2020_4). We have developed statistically robust atom-based 3D-QSAR model (training set, [Formula: see text]; test set, [Formula: see text]; [Formula: see text] [Formula: see text]; root-mean-square error, [Formula: see text]; standard deviation, [Formula: see text]). Our molecular docking, in-silico ADMET analysis showed that dataset molecule 37, has highly promising results. Our ligand-based virtual screening resulted in top five ZINC hits, among them ZINC73737443 hit was observed with lesser energy gap, i.e. 7.85[Formula: see text]eV, higher softness value (0.127[Formula: see text]eV), and comparatively good docking score of [Formula: see text]10.2[Formula: see text]kcal/mol. Our in-silico analysis for a proposed hit, ZINC73737443 showed that this molecule has good ADMET, in-silico nonames toxic as well as noncarcinogenic profile. We believe that further experimental as well as the in-vitro investigation will throw more lights on the identification of ZINC73737443 as a potential antimalarial agent.

scholarly journals Theoretical Study of Solvent Effects on the Electronic and Thermodynamic Properties of Tetrathiafulvalene (TTF) Molecule Based on DFT

2021 ◽  
pp. 42-54
Author(s):  
Rabiu Nuhu Muhammad ◽  
N. M. Mahraz ◽  
A. S Gidado ◽  
A. Musa
Keyword(s):  
Thermodynamic Properties ◽  
Bond Length ◽  
Density Functional ◽  
Theoretical Study ◽  
Energy Gap ◽  
Basis Set ◽  
Basis Sets ◽  
Frontier Molecular Orbital ◽  
Orbital Energy ◽  
Chemical Hardness

Tetrathiafulvalene () is an organosulfur compound used in the production of molecular devices such as switches, sensors, nonlinear optical devices and rectifiers. In this work, a theoretical study on the effects of solvent on TTF molecule was investigated and reported based on Density Functional Theory (DFT) as implemented in Gaussian 03 package using B3LYP/6-31++G(d,p) basis set. Different solvents were introduced as a bridge to investigate their effects on the electronic structure. The HUMO, LUMO, energy gap, global chemical index, thermodynamic properties, NLO and DOS analysis of the TTF molecule in order to determine the reactivity and stability of the molecule were obtained. The results obtained showed that the solvents have effects on the electronic and non-linear-optical properties of the molecule. The optimized bond length revealed that the molecule has strong bond in gas phase with smallest bond length of about 1.0834Å than in the rest of the solvents. It was observed that the molecule is more stable in acetonitrile with HOMO-LUMO gap and chemical hardness of 3.6373eV and 1.8187eV respectively. This indicates that the energy gap and chemical hardness of TTF molecule increases with the increase in polarity and dielectric constant of the solvents. The computed results agreed with the results in the literature. The thermodynamics and NLO properties calculation also indicated that TTF molecule has highest value of specific heat capacity (Cv), total dipole moment () and first order hyperpolarizability () in acetonitrile, while acetone has the highest value of entropy and toluene has a slightly higher value of zero point vibrational energy (ZPVE) than the rest of the solvents. The results show that careful selection of the solvents and basis sets can tune the frontier molecular orbital energy gap of the molecule and can be used for molecular device applications.

DFT STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF ENDOHEDRAL COMPLEXES OF GROUP V ATOMS WITH C60

2013 ◽  
Vol 27 (26) ◽  
pp. 1350152 ◽  
Author(s):  
AKSHU PAHUJA ◽  
SUNITA SRIVASTAVA
Keyword(s):  
Electronic Properties ◽  
Energy Gap ◽  
Central Atom ◽  
Energy Levels ◽  
Electronic Configuration ◽  
Group V ◽  
Foreign Atom ◽  
Endohedral Fullerenes ◽  
Endohedral Complexes ◽  
Structural And Electronic Properties

The structural and electronic properties of endohedral fullerenes formed by encapsulation of each of the group V elements inside the buckminsterfullerene cage have been investigated. The calculations reveal that all these species are thermodynamically stable, though the formation of Sb@C 60 and Bi@C 60 is slightly endothermic. The central atom preserves its electronic configuration and the quartet state. The energy gap and energy levels are perturbed by the inclusion of a foreign atom. The band gap of Sb@C 60 and Bi@C 60 is found to be significantly smaller than pristine C 60, suggesting the reactivity of these complexes.

Microwave spectrum, dipole moment, and centrifugal distortion constants of 1,2,3,5-tetrafluorobenzene

1977 ◽  
Vol 55 (14) ◽  
pp. 1211-1217 ◽  
Author(s):  
S. D. Sharma ◽  
S. Doraiswamy
Keyword(s):  
Dipole Moment ◽  
Bond Length ◽  
Benzene Ring ◽  
Microwave Spectrum ◽  
Frequency Region ◽  
Centrifugal Distortion ◽  
Dry Ice ◽  
Type Spectrum ◽  
Centrifugal Distortion Constants

The microwave spectrum of 1,2,3,5-tetrafluorobenzene has been studied at dry ice temperature in the frequency region of 8 to 12.4 GHz. The molecule is highly asymmetric (κ = 0.001129) and exhibits an a-type spectrum. The analysis of the spectrum has been carried out to obtain the following Watson's eight determinable parameters: [Formula: see text], [Formula: see text], [Formula: see text], τ′aaaa = −1.30 ± 1.26 kHz, τ′bbbb = −4.05 ± 0.40 kHz, τ′cccc = −0.75 ± 0.40 kHz, τ1 = −15.21 ± 1.34 kHz and [Formula: see text]. The dipole moment of the molecule is found to be 1.46 ± 0.06 D. The calculated values obtained from INDO and CNDO approximations are 1.73 and 1.64 D, respectively. The benzene ring appears to have undergone a distortion if we assume that C(sp2)—F bond length is around 135 pm.

scholarly journals TAO-DFT Study on the Electronic Properties of Diamond-Shaped Graphene Nanoflakes

Nanomaterials ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 1236 ◽  
Author(s):  
Hong-Jui Huang ◽  
Sonai Seenithurai ◽  
Jeng-Da Chai
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Quantitative Measure ◽  
Smooth Transition ◽  
Von Neumann Entropy ◽  
Triplet Energy ◽  
Von Neumann ◽  
Graphene Nanoflakes ◽  
Radical Nature

At the nanoscale, it has been rather troublesome to properly explore the properties associated with electronic systems exhibiting a radical nature using traditional electronic structure methods. Graphene nanoflakes, which are graphene nanostructures of different shapes and sizes, are typical examples. Recently, TAO-DFT (i.e., thermally-assisted-occupation density functional theory) has been formulated to tackle such challenging problems. As a result, we adopt TAO-DFT to explore the electronic properties associated with diamond-shaped graphene nanoflakes with n = 2–15 benzenoid rings fused together at each side, designated as n-pyrenes (as they could be expanded from pyrene). For all the n values considered, n-pyrenes are ground-state singlets. With increasing the size of n-pyrene, the singlet-triplet energy gap, vertical ionization potential, and fundamental gap monotonically decrease, while the vertical electron affinity and symmetrized von Neumann entropy (which is a quantitative measure of radical nature) monotonically increase. When n increases, there is a smooth transition from the nonradical character of the smaller n-pyrenes to the increasing polyradical nature of the larger n-pyrenes. Furthermore, the latter is shown to be related to the increasing concentration of active orbitals on the zigzag edges of the larger n-pyrenes.

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