Mononuclear ZnII complex of a hexadentateiminophenolate-based O,O,N,N,O,O ligand: Experimental and theoretical vision
ABSTRACT: Mononuclear complex of composition [ZnII(L)].2H2O (1) (H2L = 2-((Z)-(2-(2-(2-((Z)-3,5-di-tert-butyl-2-hydroxybenzylideneamino)phenoxy)ethoxy)phenylimino)methyl)-4,6-di-tert‑butylphenol) has been synthesized and characterized. In the complex 1, the ZnII at the center is coordinated by two i...
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-12-01
|
| Series: | Chemical Physics Impact |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022423002256 |
| _version_ | 1797400908929171456 |
|---|---|
| author | Manoj Kumar Seraj Ahmad Kahkashan Khatoon Saleem Javed Ravindra Singh Ramesh Chandra Himanshu Arora Akram Ali |
| author_facet | Manoj Kumar Seraj Ahmad Kahkashan Khatoon Saleem Javed Ravindra Singh Ramesh Chandra Himanshu Arora Akram Ali |
| author_sort | Manoj Kumar |
| collection | DOAJ |
| description | ABSTRACT: Mononuclear complex of composition [ZnII(L)].2H2O (1) (H2L = 2-((Z)-(2-(2-(2-((Z)-3,5-di-tert-butyl-2-hydroxybenzylideneamino)phenoxy)ethoxy)phenylimino)methyl)-4,6-di-tert‑butylphenol) has been synthesized and characterized. In the complex 1, the ZnII at the center is coordinated by two imine nitrogen atoms, two phenolate oxygen atoms and one ether oxygen atom from the ligand, resulting in a distorted square-pyramidal ZnN2O3 coordination geometry. Complex 1 is photoluminescence active with stokes shift of 115 nm. Geometrical parameters were computed using the Density Functional Theory (DFT) method, specifically B3LYP, with the 6–311G++(d,p) basis sets. The charge distribution within the molecule was visualized through Molecular Electrostatic Potential (MEP) surface analysis. The energy levels of the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) were determined that revealing substantial charge transfer within the molecule. Hirshfeld surface analysis was conducted in both three-dimensional (3D) and two-dimensional (2D) perspectives to investigate the electron distribution on the molecular surface. The Electron Localization Function (ELF) Figure was utilized to investigate the degree of relative electron localization within the molecule. Moreover, a Fukui functional analysis was employed to identify potential sites for chemical attack by different substituents. The process involved in the creation of the molecular electrostatic potential (MEP), followed by the generation of a three-dimensional color-coded visualization to emphasize reactive areas. In the realm of biological investigation, four separate receptors such as 5HL1, 8BSK, 6UJM and 6UL9 were utilized for molecular docking analyses. These analyses aimed to evaluate interactions between ligands and proteins, as well as to uncover potential resemblances among drugs. |
| first_indexed | 2024-03-09T02:01:21Z |
| format | Article |
| id | doaj.art-f6d0df6b7ebd4b51aa5d0eba106057e3 |
| institution | Directory Open Access Journal |
| issn | 2667-0224 |
| language | English |
| last_indexed | 2024-03-09T02:01:21Z |
| publishDate | 2023-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj.art-f6d0df6b7ebd4b51aa5d0eba106057e32023-12-08T04:46:52ZengElsevierChemical Physics Impact2667-02242023-12-017100386Mononuclear ZnII complex of a hexadentateiminophenolate-based O,O,N,N,O,O ligand: Experimental and theoretical visionManoj Kumar0Seraj Ahmad1Kahkashan Khatoon2Saleem Javed3Ravindra Singh4Ramesh Chandra5Himanshu Arora6Akram Ali7Department of Chemistry, C.M.P. College, University of Allahabad, Prayagraj 211002, IndiaDepartment of Chemistry, C.M.P. College, University of Allahabad, Prayagraj 211002, IndiaDepartment of Chemistry, C.M.P. College, University of Allahabad, Prayagraj 211002, IndiaDepartment of Chemistry, Jamia Millia Islamia, New Delhi, Delhi-110025, IndiaDepartment of Chemistry, Maharani Shri Jaya Government Postgraduate College, Bharatpur, Rajasthan-321001, IndiaDepartment of Chemistry, University of Lucknow, Lucknow, IndiaDepartment of Chemistry, Faculty of Science, University of Allahabad, Prayagraj 211002, India; Corresponding authors.Department of Chemistry, C.M.P. College, University of Allahabad, Prayagraj 211002, India; Corresponding authors.ABSTRACT: Mononuclear complex of composition [ZnII(L)].2H2O (1) (H2L = 2-((Z)-(2-(2-(2-((Z)-3,5-di-tert-butyl-2-hydroxybenzylideneamino)phenoxy)ethoxy)phenylimino)methyl)-4,6-di-tert‑butylphenol) has been synthesized and characterized. In the complex 1, the ZnII at the center is coordinated by two imine nitrogen atoms, two phenolate oxygen atoms and one ether oxygen atom from the ligand, resulting in a distorted square-pyramidal ZnN2O3 coordination geometry. Complex 1 is photoluminescence active with stokes shift of 115 nm. Geometrical parameters were computed using the Density Functional Theory (DFT) method, specifically B3LYP, with the 6–311G++(d,p) basis sets. The charge distribution within the molecule was visualized through Molecular Electrostatic Potential (MEP) surface analysis. The energy levels of the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) were determined that revealing substantial charge transfer within the molecule. Hirshfeld surface analysis was conducted in both three-dimensional (3D) and two-dimensional (2D) perspectives to investigate the electron distribution on the molecular surface. The Electron Localization Function (ELF) Figure was utilized to investigate the degree of relative electron localization within the molecule. Moreover, a Fukui functional analysis was employed to identify potential sites for chemical attack by different substituents. The process involved in the creation of the molecular electrostatic potential (MEP), followed by the generation of a three-dimensional color-coded visualization to emphasize reactive areas. In the realm of biological investigation, four separate receptors such as 5HL1, 8BSK, 6UJM and 6UL9 were utilized for molecular docking analyses. These analyses aimed to evaluate interactions between ligands and proteins, as well as to uncover potential resemblances among drugs.http://www.sciencedirect.com/science/article/pii/S2667022423002256Schiff-base ligandZinc-complexX-ray structurePhotoluminescenceELFMEP |
| spellingShingle | Manoj Kumar Seraj Ahmad Kahkashan Khatoon Saleem Javed Ravindra Singh Ramesh Chandra Himanshu Arora Akram Ali Mononuclear ZnII complex of a hexadentateiminophenolate-based O,O,N,N,O,O ligand: Experimental and theoretical vision Chemical Physics Impact Schiff-base ligand Zinc-complex X-ray structure Photoluminescence ELF MEP |
| title | Mononuclear ZnII complex of a hexadentateiminophenolate-based O,O,N,N,O,O ligand: Experimental and theoretical vision |
| title_full | Mononuclear ZnII complex of a hexadentateiminophenolate-based O,O,N,N,O,O ligand: Experimental and theoretical vision |
| title_fullStr | Mononuclear ZnII complex of a hexadentateiminophenolate-based O,O,N,N,O,O ligand: Experimental and theoretical vision |
| title_full_unstemmed | Mononuclear ZnII complex of a hexadentateiminophenolate-based O,O,N,N,O,O ligand: Experimental and theoretical vision |
| title_short | Mononuclear ZnII complex of a hexadentateiminophenolate-based O,O,N,N,O,O ligand: Experimental and theoretical vision |
| title_sort | mononuclear znii complex of a hexadentateiminophenolate based o o n n o o ligand experimental and theoretical vision |
| topic | Schiff-base ligand Zinc-complex X-ray structure Photoluminescence ELF MEP |
| url | http://www.sciencedirect.com/science/article/pii/S2667022423002256 |
| work_keys_str_mv | AT manojkumar mononuclearzniicomplexofahexadentateiminophenolatebasedoonnooligandexperimentalandtheoreticalvision AT serajahmad mononuclearzniicomplexofahexadentateiminophenolatebasedoonnooligandexperimentalandtheoreticalvision AT kahkashankhatoon mononuclearzniicomplexofahexadentateiminophenolatebasedoonnooligandexperimentalandtheoreticalvision AT saleemjaved mononuclearzniicomplexofahexadentateiminophenolatebasedoonnooligandexperimentalandtheoreticalvision AT ravindrasingh mononuclearzniicomplexofahexadentateiminophenolatebasedoonnooligandexperimentalandtheoreticalvision AT rameshchandra mononuclearzniicomplexofahexadentateiminophenolatebasedoonnooligandexperimentalandtheoreticalvision AT himanshuarora mononuclearzniicomplexofahexadentateiminophenolatebasedoonnooligandexperimentalandtheoreticalvision AT akramali mononuclearzniicomplexofahexadentateiminophenolatebasedoonnooligandexperimentalandtheoreticalvision |