Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gas
Co(II), Cu(II), and Ni(II) quinolyl Schiff base complexes of (E)-1-(quinolin-2-yl)-N-(quinolin-8yl)methan- imine and (E)-2-((quinolin-8-ylimino)methyl)quinolin-8-ol that were designed here, have been the focus of theoretical simulations based on density functional theory at the ɷB97XD/def2svp level...
| Main Authors: | , , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2023-12-01
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| Series: | Chemical Physics Impact |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022423001913 |
| _version_ | 1827592856990121984 |
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| author | Celine Ngwang Felicite Majoumo-Mbe Emmanuel N. Nfor Mirabel Akongwi Henry O. Edet Edward A. Afu Terkumbur E. Gber Rawlings A. Timothy Nwokolo A. Obianuju Adedapo S. Adeyinka Offiong E. Offiong Hitler Louis |
| author_facet | Celine Ngwang Felicite Majoumo-Mbe Emmanuel N. Nfor Mirabel Akongwi Henry O. Edet Edward A. Afu Terkumbur E. Gber Rawlings A. Timothy Nwokolo A. Obianuju Adedapo S. Adeyinka Offiong E. Offiong Hitler Louis |
| author_sort | Celine Ngwang |
| collection | DOAJ |
| description | Co(II), Cu(II), and Ni(II) quinolyl Schiff base complexes of (E)-1-(quinolin-2-yl)-N-(quinolin-8yl)methan- imine and (E)-2-((quinolin-8-ylimino)methyl)quinolin-8-ol that were designed here, have been the focus of theoretical simulations based on density functional theory at the ɷB97XD/def2svp level of computation to examine their potential to act effectively as phosgene gas adsorbent materials. According to our findings for electronic properties, surfaces' energy gaps significantly increased during complexation with gas molecules. It was discovered that Ni(II) complexes improved in conductivity and stability on adsorption and Ni_Str01_Cl became more conductive. The variation of the HOMO and LUMO energies was graphically depicted in the density of State (DOS) plots. For all complexes, significant intramolecular interactions between filled and unfilled orbitals were observed. Co_Str02 also exhibited the maximum perturbation energies, which shows that it is stable for the investigated gas adsorption. The active sites realized from the MESP map are clear evidence of the adsorption capacity of the studied complexes Topology analysis suggests both the covalent nature and noncovalent nature of the interaction. Furthermore, the analysis of non-covalent interaction demonstrated weak bonded interaction of vdW type between metal complexes and gas molecule. This suggests good interaction between COCl2 gas molecule and adsorbing complexes. From our calculation, for adsorption energies, Ni-Str01_Cl is observed with negative adsorption energy -6.531 eV and a short distance which shows strong chemisorption with COCl2 gas molecule whereas positive adsorption energies are found for other complexes. Hence, Ni_Str01 is considered a better adsorbent compared to other surfaces. The groundwork for using quinolyl Schiff bases metal complexes to detect COCl2 gas molecules is laid by the current research. |
| first_indexed | 2024-03-09T02:00:43Z |
| format | Article |
| id | doaj.art-70767d77e34e4974b550420a6003b1b8 |
| institution | Directory Open Access Journal |
| issn | 2667-0224 |
| language | English |
| last_indexed | 2024-03-09T02:00:43Z |
| publishDate | 2023-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj.art-70767d77e34e4974b550420a6003b1b82023-12-08T04:46:44ZengElsevierChemical Physics Impact2667-02242023-12-017100352Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gasCeline Ngwang0Felicite Majoumo-Mbe1Emmanuel N. Nfor2Mirabel Akongwi3Henry O. Edet4Edward A. Afu5Terkumbur E. Gber6Rawlings A. Timothy7Nwokolo A. Obianuju8Adedapo S. Adeyinka9Offiong E. Offiong10Hitler Louis11Department of Chemistry, University of Buea, PO Box 63, Buea, CameroonDepartment of Chemistry, University of Buea, PO Box 63, Buea, CameroonDepartment of Chemistry, University of Buea, PO Box 63, Buea, CameroonDepartment of Chemistry, University of Buea, PO Box 63, Buea, CameroonComputational and Bio-Simulation Research Group, University of Calabar, Calabar, NigeriaDepartment of Environmental Education, University of Calabar, Calabar, NigeriaComputational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Pure and Applied Chemistry, University of Calabar, Calabar, Nigeria; Corresponding authors.Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Pure and Applied Chemistry, University of Calabar, Calabar, NigeriaDepartment of Chemistry and Biochemistry, Northern Illinois University, United StatesDepartment of Chemical Sciences, University of Johannesburg, South AfricaDepartment of Pure and Applied Chemistry, University of Calabar, Calabar, NigeriaComputational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Pure and Applied Chemistry, University of Calabar, Calabar, Nigeria; Centre for Herbal Pharmacology and Environmental Sustainability, Chettinad Hospital and Research Institute, Chettinad Academy of Research and Education, Kelambakkam, Tamil Nadu 603103, India; Corresponding authors.Co(II), Cu(II), and Ni(II) quinolyl Schiff base complexes of (E)-1-(quinolin-2-yl)-N-(quinolin-8yl)methan- imine and (E)-2-((quinolin-8-ylimino)methyl)quinolin-8-ol that were designed here, have been the focus of theoretical simulations based on density functional theory at the ɷB97XD/def2svp level of computation to examine their potential to act effectively as phosgene gas adsorbent materials. According to our findings for electronic properties, surfaces' energy gaps significantly increased during complexation with gas molecules. It was discovered that Ni(II) complexes improved in conductivity and stability on adsorption and Ni_Str01_Cl became more conductive. The variation of the HOMO and LUMO energies was graphically depicted in the density of State (DOS) plots. For all complexes, significant intramolecular interactions between filled and unfilled orbitals were observed. Co_Str02 also exhibited the maximum perturbation energies, which shows that it is stable for the investigated gas adsorption. The active sites realized from the MESP map are clear evidence of the adsorption capacity of the studied complexes Topology analysis suggests both the covalent nature and noncovalent nature of the interaction. Furthermore, the analysis of non-covalent interaction demonstrated weak bonded interaction of vdW type between metal complexes and gas molecule. This suggests good interaction between COCl2 gas molecule and adsorbing complexes. From our calculation, for adsorption energies, Ni-Str01_Cl is observed with negative adsorption energy -6.531 eV and a short distance which shows strong chemisorption with COCl2 gas molecule whereas positive adsorption energies are found for other complexes. Hence, Ni_Str01 is considered a better adsorbent compared to other surfaces. The groundwork for using quinolyl Schiff bases metal complexes to detect COCl2 gas molecules is laid by the current research.http://www.sciencedirect.com/science/article/pii/S2667022423001913DFTAdsorptionQuinolyl Schiff basesMetal complexPhosgene gas sensorChemisorption |
| spellingShingle | Celine Ngwang Felicite Majoumo-Mbe Emmanuel N. Nfor Mirabel Akongwi Henry O. Edet Edward A. Afu Terkumbur E. Gber Rawlings A. Timothy Nwokolo A. Obianuju Adedapo S. Adeyinka Offiong E. Offiong Hitler Louis Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gas Chemical Physics Impact DFT Adsorption Quinolyl Schiff bases Metal complex Phosgene gas sensor Chemisorption |
| title | Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gas |
| title_full | Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gas |
| title_fullStr | Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gas |
| title_full_unstemmed | Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gas |
| title_short | Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gas |
| title_sort | theoretical modelling of the structure reactivity and the application of co ii cu ii and ni ii schiff base complexes as sensor materials for phosgene cocl2 gas |
| topic | DFT Adsorption Quinolyl Schiff bases Metal complex Phosgene gas sensor Chemisorption |
| url | http://www.sciencedirect.com/science/article/pii/S2667022423001913 |
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