scholarly journals Analyses of Quantum Chemical Parameters, Fukui Functions, Magnetic Susceptibility, Hyperpolarizability, Frontier Molecular Orbitals, NBO, Vibrational and NMR Studies of 1(4-Aminophenyl) Ethanone

2017 ◽  
Vol 6 (1) ◽  
pp. 155-172
Keyword(s):  
Magnetic Susceptibility ◽  
Quantum Chemical ◽  
Molecular Orbitals ◽  
Frontier Molecular Orbitals ◽  
Chemical Parameters ◽  
Nmr Studies ◽  
Fukui Functions ◽  
Quantum Chemical Parameters

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.

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