Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces

Abstract

In the present study, corrosion inhibition performances of some pyrazolo [3,4-b] quinoline-3,5-dione derivatives against the corrosion of copper metal were investigated using B3LYP/6-311++g(d,p) calculation level in aqueous media. Additionally, interaction energies were calculated for all the pyrazoloquinoline derivatives compounds. In the calculations it is observed that studied molecules adsorb on metal surface with the help of electron donor heteroatoms in their molecular structures. Chemical thermodynamic parameters regarding the interaction between inhibitor molecule and copper surface were estimated and discussed. Density of the electron profile analysis and chemical electrostatic potential of nuclear charges in the molecule were applied to consider the nature of a number of probable interactions between Cu metal surface and inhibitors in terms of bond critical point (BCP). Calculated quantum chemical parameters showed that the pyrazoloquinoline derivatives including the OH and NO2 exhibit high inhibition performance.

A DFT/TD-DFT study on pyridine-anchored Schiff base molecules for DSSC applications

“…For a more thorough explanation of the molecular characteristics of dyes, the electron accepting power (ω+), which represents a chemical system's capacity to accept a minute fraction of charge, and the electron donating power (ω−), which represents a chemical system's capacity to release a minute fraction of charge, have been studied [47]. Table 6 includes a list of these parameters.…”

A simple, safe, eco‐friendly, and unique synthesis of hexahydro‐quinolines employing Fe3O4‐MWCNT@MnO2 as a reusable catalyst

“…These quinoline compounds are multipurpose and have a variety of properties, such as anti-HIV, anti-Alzheimer, antibacterial, anti-malarial, antiviral, anti-inflammatory, anti-diabetic, anti-proliferative, antitumor, anti-platelet, anti-leishmanial, anti-tubercular, antioxidant, anticancer, anti-trypanosomal, anti-plasmodial, antimicrobial, anticonvulsant, and corrosion inhibition agents. [15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33] Although there are several techniques to build the structural core of quinolines, Friedländer annulation remains one of the most convenient and attractive methods for generating poly-substituted quinolines. Recent reports have described the synthesis of many quinoline analogues utilizing a range of catalysts, including phosphoric acid, GO, Fe 3 O 4 @SiO 2 /ISN/Cu (II), SiO 2 /H 2 SO 4 , [GrBen-zImi]SO 3 H, sulfated polyborate, Mn (CO) 5 Br, and PANEOSF.…”

“…The Povarov reaction has grown in significance and utility for the synthesis of quinoline derivatives in contemporary research. These quinoline compounds are multipurpose and have a variety of properties, such as anti‐HIV, anti‐Alzheimer, antibacterial, anti‐malarial, antiviral, anti‐inflammatory, anti‐diabetic, anti‐proliferative, antitumor, anti‐platelet, anti‐leishmanial, anti‐tubercular, antioxidant, anticancer, anti‐trypanosomal, anti‐plasmodial, antimicrobial, anti‐convulsant, and corrosion inhibition agents 15–33 . Although there are several techniques to build the structural core of quinolines, Friedländer annulation remains one of the most convenient and attractive methods for generating poly‐substituted quinolines.…”

Design, Synthesis, and Cytotoxicity and Topoisomerase I/IIα Inhibition Activity of Pyrazolo[4,3-f]quinoline Derivatives

“…In the current research, we show the design, synthesis, and cytotoxicity evaluation of pyrazolo [4,3-f ]quinoline derivatives as potential anticancer agents (Figure 1). In addition, several studies reported that pyrazoloquinolines synergized in a single nucleus have been linked to a variety of biological actions, including anticancer, antiviral, antibacterial, antimalarial, anti-inflammatory, immunostimulant, and high corrosion inhibition activity [24][25][26][27]. Based on a bioisosterism strategy, this study aimed to generate a string of more active molecules by fusion of our 6,6,6-heterocyclic skeleton-similar previous work and 5,6,6-heterocyclic skeleton-similar anticancer medicines such as camptothecin (Figure 1).…”