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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 NO<jats:sub>2<\/jats:sub> exhibit high inhibition performance.<\/jats:p>","DOI":"10.1038\/s41598-021-91159-6","type":"journal-article","created":{"date-parts":[[2021,6,9]],"date-time":"2021-06-09T10:16:45Z","timestamp":1623233805000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces"],"prefix":"10.1038","volume":"11","author":[{"given":"Razieh","family":"Razavi","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sava\u015f","family":"Kaya","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mahboobeh","family":"Zahedifar","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sayed Ali","family":"Ahmadi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2021,6,9]]},"reference":[{"key":"91159_CR1","doi-asserted-by":"publisher","first-page":"873","DOI":"10.1007\/s11164-017-3141-y","volume":"44","author":"M Zahedifar","year":"2018","unstructured":"Zahedifar, M., Shojaei, R. & Sheibani, H. 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