Computational studies of a series of closely related acenaphthopyrazine derivative
The novelty of the study is in the use of quantum computing analysis of acenaphthopyrazine derivatives using Density Functional Theory (DFT) with the B3LYP/6-31G(d,p) basis set. The research focused on intramolecular charge transfer (ICT) and its influence on non-linear optical (NLO) properties. The...
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Elsevier
2024-10-01
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| Series: | Results in Surfaces and Interfaces |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666845924001284 |
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| author | Rebaz Anwar Omer Rebaz Obaid Kareem Yousif Hussein Azeez Lana Omer Ahmed Damir A. Safin karukh Ali Babakr |
| author_facet | Rebaz Anwar Omer Rebaz Obaid Kareem Yousif Hussein Azeez Lana Omer Ahmed Damir A. Safin karukh Ali Babakr |
| author_sort | Rebaz Anwar Omer |
| collection | DOAJ |
| description | The novelty of the study is in the use of quantum computing analysis of acenaphthopyrazine derivatives using Density Functional Theory (DFT) with the B3LYP/6-31G(d,p) basis set. The research focused on intramolecular charge transfer (ICT) and its influence on non-linear optical (NLO) properties. The NLO analysis revealed that the protonated forms of these compounds exhibit higher dipole moments, indicating their potential for NLO applications. Natural Bond Orbital (NBO) analysis identified molecule 5 as having the highest E(2) value of 509.41 kcal/mol, signifying strong electron donation from nitrogen to hydrogen atoms. The study also evaluated the thermal properties, showing that the Gibbs free energy remained positive across a wide temperature range, suggesting that none of the compounds are spontaneously formed in either neutral or protonated states. Additionally, Monte Carlo simulations indicated favorable adsorption energies for these derivatives on the Fe (110) surface, with compound 5 demonstrating the most significant inhibitory potential. We conduced of that, lower negative adsorption energy (−216.729) compound 1 are confirm with highest energy gap (3.396 eV), and smaller refractive index, and electrical conductivityof compound 1 indicates a small metal-inhibitor molecule interaction, as well as are agreement with Monte Carlo simulation for adsorption on Fe (110) non protonated case. |
| format | Article |
| id | doaj-art-dca912185d7e4915ab5a99a05c69db37 |
| institution | OA Journals |
| issn | 2666-8459 |
| language | English |
| publishDate | 2024-10-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Surfaces and Interfaces |
| spelling | doaj-art-dca912185d7e4915ab5a99a05c69db372025-08-20T02:17:57ZengElsevierResults in Surfaces and Interfaces2666-84592024-10-011710030810.1016/j.rsurfi.2024.100308Computational studies of a series of closely related acenaphthopyrazine derivativeRebaz Anwar Omer0Rebaz Obaid Kareem1Yousif Hussein Azeez2Lana Omer Ahmed3Damir A. Safin4karukh Ali Babakr5Department of Chemistry, Faculty of Science and Health, Koya University, Danielle Mitterrand Boulevard, Koya, KOY45, Kurdistan Region - F.R., Iraq; Department of Pharmacy, College of Pharmacy, Knowledge University, Erbil, 44001, Iraq; Corresponding author. Department of Chemistry, Faculty of Science and Health, Koya University, Danielle Mitterrand Boulevard, Koya, KOY45, Kurdistan Region - F.R., Iraq.Physics Department, College of Science, University of Halabja, 46018, Halabja, IraqPhysics Department, College of Science, University of Halabja, 46018, Halabja, IraqDepartment of physics, Faculty of Science and Health, Koya University, Danielle Mitterrand Boulevard, Koya, KOY45, Kurdistan Region - F.R, IraqScientific and Educational and Innovation Center for Chemical and Pharmaceutical Technologies, Ural Federal University named after the First President of Russia B.N. Yeltsin, Ekaterinburg, 620002, Russian Federation; Department of Technical Sciences, Western Caspian University, Baku, Azerbaijan; Corresponding author. Scientific and Educational and Innovation Center for Chemical and Pharmaceutical Technologies, Ural Federal University named after the First President of Russia B.N. Yeltsin, Ekaterinburg, 620002, Russian FederationUniversity of Raparin, College of Science, Department of Chemistry, Sulaymaniyah, IraqThe novelty of the study is in the use of quantum computing analysis of acenaphthopyrazine derivatives using Density Functional Theory (DFT) with the B3LYP/6-31G(d,p) basis set. The research focused on intramolecular charge transfer (ICT) and its influence on non-linear optical (NLO) properties. The NLO analysis revealed that the protonated forms of these compounds exhibit higher dipole moments, indicating their potential for NLO applications. Natural Bond Orbital (NBO) analysis identified molecule 5 as having the highest E(2) value of 509.41 kcal/mol, signifying strong electron donation from nitrogen to hydrogen atoms. The study also evaluated the thermal properties, showing that the Gibbs free energy remained positive across a wide temperature range, suggesting that none of the compounds are spontaneously formed in either neutral or protonated states. Additionally, Monte Carlo simulations indicated favorable adsorption energies for these derivatives on the Fe (110) surface, with compound 5 demonstrating the most significant inhibitory potential. We conduced of that, lower negative adsorption energy (−216.729) compound 1 are confirm with highest energy gap (3.396 eV), and smaller refractive index, and electrical conductivityof compound 1 indicates a small metal-inhibitor molecule interaction, as well as are agreement with Monte Carlo simulation for adsorption on Fe (110) non protonated case.http://www.sciencedirect.com/science/article/pii/S2666845924001284Gaussian softwareDFTNLOThermal propertiesMonte Carlo simulations |
| spellingShingle | Rebaz Anwar Omer Rebaz Obaid Kareem Yousif Hussein Azeez Lana Omer Ahmed Damir A. Safin karukh Ali Babakr Computational studies of a series of closely related acenaphthopyrazine derivative Results in Surfaces and Interfaces Gaussian software DFT NLO Thermal properties Monte Carlo simulations |
| title | Computational studies of a series of closely related acenaphthopyrazine derivative |
| title_full | Computational studies of a series of closely related acenaphthopyrazine derivative |
| title_fullStr | Computational studies of a series of closely related acenaphthopyrazine derivative |
| title_full_unstemmed | Computational studies of a series of closely related acenaphthopyrazine derivative |
| title_short | Computational studies of a series of closely related acenaphthopyrazine derivative |
| title_sort | computational studies of a series of closely related acenaphthopyrazine derivative |
| topic | Gaussian software DFT NLO Thermal properties Monte Carlo simulations |
| url | http://www.sciencedirect.com/science/article/pii/S2666845924001284 |
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