Investigation The Quantum Chemical Parameters and Electronic Transition States for Suggested Platinum Metal Complex

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

Asian Journal of Research in Medical and Pharmaceutical Sciences ◽

10.9734/ajrimps/2021/v10i330167 ◽

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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DFT Studies and Quantum Chemical Calculations of Benzoyl Thiourea Derivatives Linked with Morpholine and Piperidine for the Evaluation of Antifungal Activity

Current Physical Chemistry ◽

10.2174/1877946812666220111141742 ◽

2022 ◽

Vol 12 ◽

Author(s):

Rameshwar K. Dongare ◽

Shaukatali N. Inamdar ◽

Radhakrishnan M. Tigote

Keyword(s):

Antifungal Activity ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Density Functional ◽

Basis Set ◽

Functional Study ◽

Chemical Parameters ◽

Thiourea Derivatives ◽

Quantum Chemical Parameters ◽

B3lyp Method

Herein, we report the density functional study of benzoyl thiourea derivatives linked to morpholine and piperidine to evaluate their antifungal activity. Overall six compounds BTP 1-3 and BTM 4-6 were optimized with DFT using the B3LYP method with 6-31G(d,p) basis set. The molecular geometry, bond lengths, bond angles, atomic charges and HOMO-LUMO energy gap have been investigated. The structural parameters have been compared with the reported experimental results and structure- antifungal activity relationship is explored in details. The calculated results from DFT were discussed using all Quantum chemical parameters of the compounds. Introduction: Benzoyl thiourea derivatives linked with morpholine and piperidine were reported to have good antifungal activity. Objective: To find the correlations between the quantum chemical calculations and the antifungal activity for the benzoyl thiourea derivatives linked with morpholine and piperidine. Method: Optimization was carried out with DFT using B3LYP method utilizing 6-31G(d,p) basis set. Results: A good correlation between the quantum chemical calculations and the antifungal activity for the benzoyl thiourea derivatives linked with morpholine and piperidine was found. Conclusion: The DFT study of benzoyl thiourea derivatives linked to morpholine and piperidine was evaluated for their antifungal activity and it showed good correlations of activity with the quantum chemical parameters.

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