scholarly journals Computational notes on the molecular modeling analyses of flutamide

2020 ◽  
Vol 9 (2) ◽  
pp. 1099-1102
Keyword(s):  
Molecular Modeling ◽  
Active Sites ◽  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Band Gap Energy ◽  
Total Dipole Moment ◽  
Functional Theory ◽  
Hartree Fock ◽  
Homo Lumo ◽  
Important Drug

Flutamide is one of the recommended and important drug for treating prostate cancer. In spite of this there some scientific reports that recommending against this drug according to some side effects. This is in turn paves the way towards investigating electronic properties of the drug with conventional molecular modeling methods. So that, density functional theory at B3LYP as well as Hartree-Fock HF together with PM3 were utilized to study the drug. Some important parameters are computed in this computational note including total dipole moment, HOMO/LUMO band gap energy and the contour of molecular electrostatic potential in order to map the active sites of the studied drug in terms the charge distributions. Finally, the infrared assignment of the flutamide is introduced based on B3LYP model.

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 Effect of nano metal oxides on the electronic properties of cellulose, chitosan and sodium alginate

2019 ◽  
Vol 9 (4) ◽  
pp. 4143-4149 ◽  
Keyword(s):  
Metal Oxides ◽  
Sodium Alginate ◽  
Density Functional ◽  
Band Gap Energy ◽  
Organic Polymer ◽  
Model Structure ◽  
Total Dipole Moment ◽  
Functional Theory ◽  
Gap Energy ◽  
Homo Lumo

Study of the effect of some Nano metal oxides MOs as CuO, OCu, ZnO and OZn on some bio-polymers as Cellulose, Chitosan and Sodium Alginate. Thus, model structure of two unit organic polymer Cellulose, Chitosan and Sodium Alginate and they with Nano MOs as CuO, OCu, ZnO and OZn are suggested. Density functional theory (DFT) conducted to study this effect atB3LYP/LANL2DZ. Computed HOMO-LUMO band gap energy(∆E) and Total dipole moment (TDM) indicated that Cellulose and Chitosan affected by Nano MOs that TDM increased and ∆E decrease while Sodium Alginate has a slight change that has no effect on it. Also, calculated electrostatic potential (ESP) indicated that Cellulose and Chitosan affected by Nano MOs specially with CuO while Sodium Alginate has no effect.

scholarly journals On the molecular modeling analyses of sodium carboxymethyl cellulose treated with acetic acid

2019 ◽  
Vol 8 (2) ◽  
pp. 553-557 ◽  
Keyword(s):  
Acetic Acid ◽  
Band Gap ◽  
Carboxymethyl Cellulose ◽  
Density Functional ◽  
Band Gap Energy ◽  
Sodium Carboxymethyl Cellulose ◽  
Functional Theory ◽  
Gap Energy ◽  
Model Molecule ◽  
Homo Lumo

Model molecules for sodium carboxymethyl cellulose (Na-CMC) (monomer), glycerol, acetic acid and Na-CMC-glycerol-acetic acid are optimized with Density Functional Theory (DFT) at B3LYP/3-21G*. For the optimized models, total dipole moment (TDM), the highest occupied and lowest unoccupied molecular orbitals (HOMO/LUMO band gap energy), and molecular electrostatic potentials (ESP) are calculated at the same method to give an explanation for the possibility of using Na-CMC-Glycerol-acetic acid model molecule in electrochemical devices, gas sensors and batteries. As a result of the substitution of Na-CMC with glycerol, TDM increased from 7.7141 Debye to 22.4942 Debye which is approximately equal to three times that of Na-CMC. However, HOMO/LUMO band gap energy decreased from 0.9040 eV to 0.5072 eV. After the addition of acetic acid to Na-CMC-glycerol model, TDM increased to24.7270 Debye and HOMO/LUMO band gap energy decreased to 0.4939 eV. Both TDM and HOMO/LUMO band gap energy values are improved by increasing the acetic acid units, where TDM became 25.3510 Debye and HOMO/LUMO band gap energy decreased to 0.3815 eV. The results of ESP indicated that the addition of glycerol and acetic acid to Na-CMC increased the electronegativity of Na-CMC which in turn enhanced its electronic properties.

scholarly journals Crystal structure and DFT study of a zinc xanthate complex

2019 ◽  
Vol 75 (11) ◽  
pp. 1582-1585 ◽  
Author(s):  
Adnan M. Qadir ◽  
Sevgi Kansiz ◽  
Necmi Dege ◽  
Georgina M. Rosair ◽  
Igor O. Fritsky
Keyword(s):  
Molecular Structure ◽  
Electrostatic Potential ◽  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Energy Gap ◽  
Three Dimensional ◽  
Intramolecular Interactions ◽  
Lumo Energy ◽  
Functional Theory ◽  
Homo Lumo

In the title compound, bis(2-methoxyethyl xanthato-κS)(N,N,N′,N′-tetramethylethylenediamine-κ2 N,N′)zinc(II) acetone hemisolvate, [Zn(C4H7O2S2)2(C6H16N2)]·0.5C3H6O, the ZnII ion is coordinated by two N atoms of the N,N,N′,N′-tetramethylethylenediamine ligand and two S atoms from two 2-methoxyethyl xanthate ligands. The amine ligand is disordered over two orientations and was modelled with refined occupancies of 0.538 (6) and 0.462 (6). The molecular structure features two C—H...O and two C—H...S intramolecular interactions. In the crystal, molecules are linked by weak C—H...O and C—H...S hydrogen bonds, forming a three-dimensional supramolecular architecture. The molecular structure was optimized using density functional theory (DFT) at the B3LYP/6–311 G(d,p) level. The smallest HOMO–LUMO energy gap (3.19 eV) indicates the suitability of this crystal for optoelectronic applications. The molecular electrostatic potential (MEP) further identifies the positive, negative and neutral electrostatic potential regions of the molecules. Half a molecule of disordered acetone was removed with the solvent-mask procedure in OLEX2 [Dolomanov et al. (2009). J. Appl. Cryst. 42, 339–341] and this contribition is included in the formula.

scholarly journals Electronic Properties of Polyvinyl Alcohol/ TiO2/SiO2 Nanocomposites

2020 ◽  
Vol 10 (5) ◽  
pp. 6427-6435
Keyword(s):  
Density Functional ◽  
Band Gap Energy ◽  
Basis Set ◽  
Physical Parameters ◽  
Functional Theory ◽  
Molecular Systems ◽  
Potential Applications ◽  
Sio2 Nanocomposites ◽  
The Given ◽  
Homo Lumo

Molecular modeling shows potential applications for calculating physical as well as chemical parameters of many molecular systems. Physical parameters such as HOMO-LUMO band gap energy (ΔE), total dipole moment (TDM) and the molecular electrostatic potential (MESP) are reflecting the reactivity of the given chemical structure. So, the effect of titanium dioxide (TiO2) and silicon dioxide (SiO2) upon Polyvinyl chloride PVC is studied in terms of physical properties. Such parameters were calculated with density functional theory: B3LYP using LANL2DZ basis set. Model molecules for PVA, TiO2, SiO2, PVA/TiO2, PVA/SiO2 and PVA/TiO2/SiO2 were optimized then ΔE, TDM and MESP were calculated at B3LYP/LANL2DZ. The results indicated that the reactivity of PVA is improved as a result of interaction with TiO2 and SiO2.

scholarly journals Structural, Vibrational, Quantum Chemical Calculations, Thermal and Antimicrobial Studies On Nitrate Salt Of 3-Nitroaniline

2021 ◽  
Author(s):  
Thangarasu S ◽  
Siva V ◽  
Asath Bahadur S ◽  
Athimoolam S
Keyword(s):  
Density Functional ◽  
Basis Set ◽  
Experimental Result ◽  
Frontier Molecular Orbital ◽  
Geometrical Parameters ◽  
Functional Theory ◽  
Hartree Fock ◽  
Antimicrobial Studies ◽  
Evaporation Technique ◽  
Homo Lumo

Abstract In this work, 3-nitroanilinium nitrate (3NAN) has been synthesized and crystallized successfully by solution growth combined with solvent evaporation technique. 3NAN molecular structure has been optimized with Density Functional Theory (DFT) using B3LYP function and Hartree-Fock method with a 6-311 + + G(d,p) basis set. The geometrical parameters of the title molecules have been analyzed. The computed vibrational spectra were compared with experimental result which show appreciable agreement. Thermal stability of the crystal was analyzed with TGA/DTA and the melting points of the salt identified at 209 ºC. HOMO-LUMO energy calculations have shown the charge transfer within the molecu le. The possible pharmaceutical/biological activity of the salts confirmed by the Frontier Molecular Orbital (FMO) analysis have lower band gap value. The antimicrobial activity of grown crystals were tested against certain potentially threatening microbes.

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