scholarly journals Study of the Behavior of Sodium Diclofenac Expired Drug as an Corrosion Inhibitor of Iron in Sulfuric Acid Using UV-VIS Spectrophotometry

2020 ◽  
pp. 233-242
Author(s):  
Aisha AL-abbassi ◽  
Gehan Taher ◽  
Emdallah Matrood ◽  
Abdulrahman Dnkm ◽  
Akram Sallh ◽  
...  
Keyword(s):  
Sulfuric Acid ◽  
Energy Gap ◽  
Orbital Energy ◽  
Inhibitor Concentration ◽  
Iron Corrosion ◽  
Dissolved Iron ◽  
Sodium Diclofenac ◽  
Different Temperatures ◽  
Zero Order Reaction ◽  
Expired Drug

The effect of Sodium Diclofenac (SD) as an inhibitor of pure iron corrosion in a 1.0 N of sulfuric acid was studied spectrally using a UV-VIS at different temperatures of 343.15, 323.15, 303.15 K. The concentration of dissolved iron was determined spectrally using phenanthroline method. The absorbance of each solution was measured at different times, and the data obtained were used to calculate the corrosion rate, which was found to be a zero-order reaction in the presence and absence of the SD inhibitor. The absorbance was decreased with an increase in inhibitor concentration and an increase in temperature. However, the inhibition efficiency was increased with inhibitor concentration an increase. The inhibitor is adsorbed on the surface of the iron particles according to the Langmuir and Kinetic-thermodynamic model of adsorption isotherm. The results indicated that the reaction is endothermic and unspontaneous. Quantum chemical parameters such as the highest & lowest occupied molecular orbital energy (EHOMO) & (ELUMO), energy gap (ΔE), were calculated and correlated to the experimental data.

Spectroscopic investigations and DFT studies of synthesized 4-acetamidophenyl 3,4,5-trimethoxybenzoate and 4-acetyl phenyl 3,4,5-trimethoxybenzoate a novel conjugate of gallic acid

2020 ◽  
Vol 17 ◽  
Author(s):  
Sangeeta Srivastava ◽  
Nadeem Ahmad Ansari ◽  
Sadaf Aleem
Keyword(s):  
Gallic Acid ◽  
Density Functional ◽  
Energy Gap ◽  
Basis Set ◽  
Major Constituent ◽  
Orbital Energy ◽  
Reactivity Descriptors ◽  
Homo And Lumo ◽  
Electrophilic Reactivity ◽  
Global And Local

: Gallic acid is abundantly found in amla (Phyllanthus emblica), a deciduous of the family phyllanthaceae. Gallic acid, the major constituent of the plant was methylated to 3,4,5 trimethoxy gallic acid, which then underwent steglich esterification first with paracetamol and then with 4-hydroxy acetophenone to yield 4-acetamidophenyl 3,4,5-trimethoxybenzoate and 4-acetyl phenyl 3,4,5-trimethoxybenzoate “respectively”. 1H NMR, 13C NMR, UV, FT-IR and mass spectroscopy were used to characterize the synthesized compounds. Density functional theory (B3YLP) using 6-31G (d,p) basis set have been used for quantum chemical calculations. AIM (Atom in molecule) approach depicted weak molecular interactions within the molecules whereas the reactive site and reactivity within the molecule were examined by global and local reactivity descriptors. The HOMO and LUMO energies and frontier orbital energy gap were calculated by time dependant DFT approach using IEFPCM model. Small value for HOMO–LUMO energy gap indicated that easier charge transfer occurs within compound 4. The nucleophilic and electrophilic reactivity were determined by MEP (molecular electrostatic potential) experiment. Polarizability, dipole moment, and first hyperpolarizability values were calculated to depict the NLO (nonlinear optical) property of both the synthesized compounds. The antimicrobial activity was also carried out and broad spectrum antibacterial activity against several strains of bacteria and certain unicellular fungi were exhibited by synthesized compound 3.

scholarly journals Acid and Temperature Treatments Result in Increased Germination of Seeds of Three Fescue Species

2012 ◽  
Vol 40 (2) ◽  
pp. 220 ◽  
Author(s):  
Rade S. STANISAVLJEVIC ◽  
Savo M. VUCKOVIC ◽  
Aleksandar S. SIMIC ◽  
Jordan P. MARKOVIC ◽  
Zelijco P. LAKIC ◽  
...  
Keyword(s):  
Sulfuric Acid ◽  
Seed Germination ◽  
Acid Solution ◽  
Sulfuric Acid Solution ◽  
Germination Rate ◽  
Festuca Rubra ◽  
Time Intervals ◽  
Different Temperatures ◽  
Successful Establishment ◽  
Seed Collecting

Efficient germination of fescue seeds is essential for successful establishment of meadows and pastures. This research was conducted to ascertain the effects of various acid and temperature treatments on seed germination in three fescue species: Festuca rubra, F. ovina, and F. pratensis. Seeds from different cultivars, populations, or lots were exposed either to four concentrations of sulfuric acid at three different time intervals (12 treatments) or six different temperatures at three different time intervals (18 treatments). Despite all belonging to the genus Festuca, the seed from different species responded differently to the treatments. The three optimum treatments for F. rubra seed involved soaking in a 75% solution of sulfuric acid for 20 minutes (improved the germination rate by 19%), soaking in a 50% solution of sulfuric acid for 30 minutes (improved the germination rate by 18%) and exposure to either 60°C or 70°C for 90 minutes (improved the germination rate by 17%). For F. ovina seed, optimal treatments included soaking seeds for either 10 or 20 minutes in a 50% sulfuric acid solution (both treatments improved germination rates by 13%) or exposing seeds for 30 minutes in a 25% sulfuric acid solution and 80°C for 60 minutes (improved germination rate by 12%). Two optimal treatments were identified for F. pratensis seed. Whereas the first involved soaking the seeds in a 75% sulfuric acid solution for 30 minutes (improved germination rates by 22%), the second involved either exposing the seeds to 90°C for 90 or 60 minutes, or exposing the seeds to 80°C for 90 minutes (improved germination rate by 21%). Our findings indicate that if fescue seed is to be sown during the autumn (two to three months after seed collecting), treating it with acid and temperature can significantly enhance its germination.

scholarly journals Effect of the second chromophore energy gap on photo-induced electron injection in di-chromophoric porphyrin-sensitized solar cells

2018 ◽  
Vol 5 (9) ◽  
pp. 181218 ◽  
Author(s):  
Long Zhao
Keyword(s):  
Solar Cells ◽  
Energy Gap ◽  
Dye Sensitized Solar Cells ◽  
Orbital Energy ◽  
Charge Generation ◽  
Organic Chromophores ◽  
Main Charge ◽  
Lowest Unoccupied Molecular Orbital ◽  
Organic Chromophore ◽  
Sensitized Solar Cells

This work investigates the effect of the second chromophore energy gap on charge generation in porphyrin-based di-chromophoric dye-sensitized solar cells (DSSCs). Three di-chromophoric porphyrin dyes (PorY, PorO and PorR) containing three organic chromophores with decreasing frontier orbital energy offsets, including a carbazole-triphenylamine chromophore (yellow, Y), a carbazole fused-thiophene chromophore (orange, O) or a carbazole-thiophene benzothiadiazole thiophene chromophore (red, R), were investigated using optical and electrochemical methods, steady-state photoluminescence and photovoltaic device characterization. Energy transfer from the organic chromophore to the porphyrin was suggested in PorY and PorO as the main charge generation mechanism in DSSCs using these di-chromophoric dyes. On the other hand, electron transfer from the photo-excited porphyrin to the organic chromophore as a competing pathway leading to the loss of photocurrent is suggested for PorR-sensitized solar cells. The latter pathway leading to a loss of photocurrent is due to the lower lying lowest unoccupied molecular orbital of the additional organic chromophore (R) and suggests the limitation of the current di-chromophoric approach to increase the overall efficiency of DSSCs.

The decomposition of aliphatic N-nitro amines in aqueous sulfuric acid. Bisulfate as a nucleophile

1996 ◽  
Vol 74 (10) ◽  
pp. 1774-1778 ◽  
Author(s):  
Robin A. Cox
Keyword(s):  
Sulfuric Acid ◽  
Water Molecule ◽  
Rate Constants ◽  
Activation Parameters ◽  
Standard State ◽  
Aqueous Sulfuric Acid ◽  
Alkyl Groups ◽  
Different Temperatures ◽  
State Rate ◽  
Acid Catalyzed

In aqueous sulfuric acid, aliphatic N-nitro amines decompose to N2O and alcohols. An excess acidity analysis of the observed rate constants for the reaction shows that free carbocations are not formed. The reaction is an acid-catalyzed SN2 displacement from the protonated aci-nitro tautomer, the nucleophile being a water molecule at acidities below 82–85% H2SO4, and a bisulfate ion at higher acidities. Bisulfate is the poorer nucleophile by a factor of about 1000. Twelve compounds were studied, of which results obtained for nine at several different temperatures enabled calculation of activation parameters for both nucleophiles. The reaction appears to be mainly enthalpy controlled. The intercept standard-state rate constants are well correlated by the σ* values for the alkyl groups; the slopes are negative, with a more negative value for the slower bisulfate reaction. Interestingly the m≠m* slopes also correlate with σ*, although the scatter is bad. Key words: N-nitro amines, excess acidity, bisulfate, nucleophiles, acid-catalyzed, kinetics.

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.

scholarly journals Structure, Vibrations, Molecular Orbitals, Reactivity Properties of 3-Trifluoromethylphenylchloroformate by FT-IR, FT-Raman, FT-NMR and DFT Studies

2019 ◽  
Vol 31 (8) ◽  
pp. 1737-1747
Author(s):  
V. Arjunan ◽  
S. Senthilkumari ◽  
S. Mohan
Keyword(s):  
Energy Gap ◽  
Chemical Shifts ◽  
Structural Parameters ◽  
Atomic Orbital ◽  
Molecular Orbitals ◽  
Basis Sets ◽  
Nucleophilic Attack ◽  
Orbital Energy ◽  
Total Electron Density ◽  
Total Electron

The geometry of 3-trifluoromethylphenylchloroformate (FMPCF) was optimized with B3LYP method using 6–311++G** and cc–pVTZ basis sets. The molecular structural parameters and thermodynamic properties of the compound have been determined. The vibrational frequencies of the fundamental modes of the compound have been precisely assigned, analyzed and the theoretical results were compared with the experimental data. The energies of important molecular orbitals of the compound are also evaluated from DFT method. The Frontier orbital energy gap (ELUMO–EHOMO) is found to be 6.2143 eV. The extreme limits of the electrostatic potential is +8.301e × 10–3 to –8.301e × 10–3 while the total electron density spreads between +3.835e × 10–2 to –3.835e × 10–2. 1H NMR and 13C NMR chemical shifts are measured and compared with their gauge independent atomic orbital (GIAO) calculated values. The n(O7) →π*(C13–O14) and π(C1–C6) →π*(C2–C3) transitions are best stablized with 48.40 and 21.03 kcal mol–1, respectively. In 3-trifluoromethylphenylchloroformate, the atoms C13 is favourable for electrophilic attack. The atoms C2 and C8 are more favourable for nucleophilic attack. The dual descriptors (Δfk, Δsk and Δωk) revealed that the order of nucleophilic attack is C1 > C4 > C2 > C8 > C5. Thus, the present investigation provides complete structure, vibrations and reactivity characteristics of the compound.

The Effect of Ru on Unsupported Pt-Ru Alloys for Methanol Electro-Oxidation at Different Temperatures

1995 ◽  
Vol 393 ◽  
Author(s):  
Deryn Chu ◽  
Charles Walker ◽  
Sol Gilman
Keyword(s):  
Cyclic Voltammetry ◽  
Sulfuric Acid ◽  
Surface Area ◽  
Hydrogen Adsorption ◽  
X Ray Diffraction ◽  
X Ray ◽  
Different Temperatures ◽  
Adsorption Surface ◽  
Electro Oxidation ◽  
Bulk Alloys

ABSTRACTUnsupported different atomic ratios of platinum-ruthenium bulk alloys were prepared. The alloys were characterized by cyclic voltammetry, X-ray diffraction and energy dispersive X-ray spectroscopy. These alloys were also tested as anodes for methanol electro-oxidation in sulfuric acid over a range of temperatures. Ruthenium is inactive for methanol electro-oxidation at 25 °C, but becomes active at higher temperatures. When a comparison is made on the basis of “true” (hydrogen adsorption) surface area, a 30 atomic percent Ru electrocatalyst provides the highest activity for methanol electro-oxidation as measured at either 0.4 or 0.5V vs. RHE at both 25 and 60 °C.

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