| _version_ | 1866902025924509696 |
|---|---|
| author | sakr, mahmoud Abdelsalam, Hazem teleb, nahed Abdelkader, Omar Saroka, Vasil Zhang, Qinfang |
| author_facet | sakr, mahmoud Abdelsalam, Hazem teleb, nahed Abdelkader, Omar Saroka, Vasil Zhang, Qinfang |
| contents | <p>Our study explores the structural diversity and stability of Clar’s Goblets (CG) derivatives, nCG-mC, analyzing dihedral angles and bond lengths to reveal various planar and non-planar conformations. We highlight the exceptional stability of 3CG-7C through binding energy assessments. Examining electronic, magnetic, and optical properties, we show how CG unit variations impact energy gaps and molecular orbitals. Functionalizing 3CG-7C enhances stability and electronic properties, suggesting diverse applications. Adsorption studies of chlorinated methane on 3CG-7C-NO demonstrate stable interactions, confirmed by changes in bond lengths and Mulliken charges, underscoring the potential of CG derivatives in various fields.</p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_15034091 |
| institution | Zenodo |
| language | |
| publishDate | 2024 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Investigating Adsorption Characteristics and Electronic Properties of Clar's Goblet and beyond sakr, mahmoud Abdelsalam, Hazem teleb, nahed Abdelkader, Omar Saroka, Vasil Zhang, Qinfang <p>Our study explores the structural diversity and stability of Clar’s Goblets (CG) derivatives, nCG-mC, analyzing dihedral angles and bond lengths to reveal various planar and non-planar conformations. We highlight the exceptional stability of 3CG-7C through binding energy assessments. Examining electronic, magnetic, and optical properties, we show how CG unit variations impact energy gaps and molecular orbitals. Functionalizing 3CG-7C enhances stability and electronic properties, suggesting diverse applications. Adsorption studies of chlorinated methane on 3CG-7C-NO demonstrate stable interactions, confirmed by changes in bond lengths and Mulliken charges, underscoring the potential of CG derivatives in various fields.</p> |
| title | Investigating Adsorption Characteristics and Electronic Properties of Clar's Goblet and beyond |
| url | https://doi.org/10.5281/zenodo.15034091 |