The Influence of Various Solvents on Energetic Property and Stability in C5H4 Divalent Five-Membered Ring: A DFT Studies

Soleymani, Reza; Ghesmat-Konandeh, Khalil; Dijvejin, Reihaneh Dehghanian

doi:10.13005/ojc/280332

Cited by 3 publications

(4 citation statements)

References 25 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…GAMMES software and DFT method were employed for the determination of optimized geometry of compounds and quantum chemical evaluations. A combination of Lee-Yang-Parr nonlocal correlation functional (B3LYP) and Beck's three-parameter exchange functional were employed in DFT method [16][17][18] .…”

Section: Quantum Chemical Studiesmentioning

confidence: 99%

Experimental and Theoretical Investigations on the Corrosion Inhibition action of Thiadiazole Derivatives on Carbon Steel in 1M HCl medium

et al. 2020

View full text Add to dashboard Cite

Novel thiadiazole derivatives of Schiff bases namely (E)-N-(anthracen-9-ylmethylene)-5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine (A9CNPTDA) and N-(anthracen-9(10H)-ylidene)-5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine (ANNPTDA) were synthesized, characterized and corrosion inhibition behaviour, as well as the mechanism of inhibition were investigated by different monitoring techniques like gravimetric measurements, electrochemical impedance spectroscopy, potentiodynamic polarization, quantum chemical and SEM studies. Both of the thiadiazole derivatives showed excellent corrosion inhibitor action on carbon Steel in acid medium. A9CNPTDA exhibited highest inhibition efficiency of 98.04% at 1mM concentration while ANNPTDA showed a maximum of 95.32%. In HCl medium, both derivatives obeyed Langmuir adsorption isotherm and thermodynamic parameters (Kads, ΔG0ads) were calculated. An acceptable relationship was observed between the results of quantum chemical calculations and other corrosion monitoring analysis.

show abstract

Section: Quantum Chemical Studiesmentioning

confidence: 99%

Experimental and Theoretical Investigations on the Corrosion Inhibition action of Thiadiazole Derivatives on Carbon Steel in 1M HCl medium

et al. 2020

View full text Add to dashboard Cite

show abstract

“…Mother solutions of different concentrations of extract, 100, 150, 200 and 250 mg/ml were used. To measure the antioxidant activity of the solution from Brand-Wiliames using DPPH, mg/ml were used 14 .…”

Section: Dpph Determinationmentioning

confidence: 99%

Study of Antioxidant Activity of Juglans regia leaves

Hatamjafari¹,

Goorabi²,

Azad³

et al. 2013

Orientjchem.

View full text Add to dashboard Cite

Free radicals are linked with the majority of diseases and the partially reduced metabolites of oxygen and nitrogen, are highly toxic and reactive 1-2. Oxidation is one of the most important route for producing free radicals in food, drugs and living systems. Antioxidants are the substances that when present in low concentration significantly delay or reduce the oxidation of the substrate. Antioxidants protect the living systems from damaging oxidation reactions by reacting with free radicals 3. Juglans regia comprises many species and is widely distributed throughout the world. Its skins, seeds, barks, and leaves are widely used in the pharmaceutical and cosmetic industries 4-5. Juglans regia leaves, which are easily available in large quantities can be considered as a source of compounds for health care, and in traditional medicine for the treatment of venous insufficiency,

show abstract

“…In these relations, the (I) represents "ionization potential" and (A) stands for "electron affinity" [13][14][15][16][17][18][19][20][21] .…”

mentioning

confidence: 99%

“…After the initial optimization of the mixtures, the Gaussian 09 software is used for final optimization. For the calculation of HOMO/LUMO values, the Gauss sum software is used 18,21 .…”

mentioning

confidence: 99%