QSAR for Polychlorinated Organic Compounds (PCOCs). I. Prediction of Partition Properties for PCOCs Using Quantum Chemical Parameters

1999 ◽  
Vol 62 (5) ◽  
pp. 530-538 ◽  
Author(s):  
J. Dai ◽  
C. Sun ◽  
S. Han ◽  
L. Wang
Keyword(s):  
Organic Compounds ◽  
Quantum Chemical ◽  
Chemical Parameters ◽  
Quantum Chemical Parameters ◽  
Polychlorinated Organic Compounds

Prediction of ionization constants in substituted amides and hydrazides of N-acyl-5-bromo(3,5-dibromo)anthranilic acids using quantum chemical parameters

2009 ◽  
Vol 43 (4) ◽  
pp. 181-184 ◽  
Author(s):  
K. V. Andryukov ◽  
L. M. Korkodinova ◽  
O. B. Kremleva ◽  
A. G. Gol’dshtein ◽  
Yu. L. Danilov ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Ionization Constants ◽  
Chemical Parameters ◽  
Quantum Chemical Parameters ◽  
Anthranilic Acids

scholarly journals Electrochemical and quantum chemical parameters of (-)-(S)-9-flu¬oro-2,3-dihydro-3-methyl-10-(4-methyl-1-pipera-zinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acidas anti-corrosive agent for API 5L X-52 steel

2020 ◽  
Vol 10 (3) ◽  
pp. 234-244
Author(s):  
Fidelis Ebunta Abeng ◽  
Magdalene Edet Ikpi ◽  
Victor E. Okpashi ◽  
Onumashi A. Ushie ◽  
Mbang E. Obeten
Keyword(s):  
Quantum Chemical ◽  
Mixed Type ◽  
Inhibition Efficiency ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Chemical Parameters ◽  
Polarization Method ◽  
Quantum Chemical Parameters ◽  
Inhibitive Action ◽  
Mixed Type Inhibitor

The inhibitive action of (-)-(S)-9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid (Levaquin) on API 5L X-52 steel in 2 M HCl solution was investigated using potentiodynamic polarization method and quantum chemical study. Levaquin drug showed good inhibition efficiency of 88 and 95 % at 303 and 323 K, respectively. The results of experimental measurements revealed that Levaquin drug works as a mixed type inhibitor. Langmuir thermodynamic model was tested to describe the mode of inhibitor adsorption on the steel surface. The quantum chemical calculations confirmed the efficacy of Levaquin drug as a corrosion inhibitor.

scholarly journals The Theoretical Investigations and Molecular Dynamic Stimulation of Isoniazid as a Corrosion Inhibitor

2021 ◽  
pp. 24-31
Author(s):  
O. E. Obolo ◽  
D. T. Oloruntoba ◽  
J. O. Borode
Keyword(s):  
Corrosion Inhibitor ◽  
Molecular Dynamic ◽  
Quantum Chemical ◽  
Inhibition Mechanism ◽  
Molecular Dynamic Simulations ◽  
Chemical Parameters ◽  
Dynamic Simulations ◽  
Quantum Chemical Parameters ◽  
Theoretical Investigations ◽  
Expired Drug

API5L Steel is known as one of the most useful materials on earth which is also subject to corrosion in certain environments. Many methods have been used to minimize its corrosion, but the use of inhibitors is widely accepted. The use of green inhibitors has gained wide usage because of their environmental friendliness. The theoretical investigations of isoniazid as corrosion inhibitor was carried out using Fourier transform infrared spectroscopy (FTIR), whereas theoretically, quantum chemical parameters and molecular dynamic simulations of the inhibitor were studied. The analyses of the experimental results showed that the expired drug (isoniazid) decreased the corrosion rate of API5L steel in a 0.5M H2SO4 medium. The inhibition efficiency decreased with a decrease in inhibitor concentration. FTIR results showed that the inhibition mechanism is physical through the functional groups present in the expired drug. Relying on quantum chemical parameters and molecular dynamic simulations results, the adsorption/binding strength of the concerned inhibitor molecule on API5L steel surface follows a good order. The computed adsorption/binding energy values (Eads) for the various isolated concentrations from the inhibitor indicate the adsorption process to be non-covalent (physiosorption) which is in good agreement with the literature.

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