Exploring the Influence of Chalcogens on Metalloporphyrins: A DFT Study
Metalloporphyrins and porphyrins (MPs) have garnered increasing attention as potential candidates for molecular-based electronic devices and single-atom catalysis. Recent studies have found that electronic structure calculations are important factors in controlling the performance of MPs as building...
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MDPI AG
2025-05-01
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| author | Beenish Bashir Andre Z. Clayborne |
| author_facet | Beenish Bashir Andre Z. Clayborne |
| author_sort | Beenish Bashir |
| collection | DOAJ |
| description | Metalloporphyrins and porphyrins (MPs) have garnered increasing attention as potential candidates for molecular-based electronic devices and single-atom catalysis. Recent studies have found that electronic structure calculations are important factors in controlling the performance of MPs as building blocks for single-molecule devices. Our study investigates metalloporphyrins with central 3d-metals from Sc to Cu and chalcogen containing anchoring groups such as -SH, -SeH, and -TeH substituted at the meso-position of the porphyrin rings. We carried out Density Function Theory (DFT)-based calculations to determine the ground state geometry, spin multiplicity, spatial distribution of the molecular orbitals, and electronic structure descriptors to gain insights into the reactivity trends and possible impact on factors influencing electron transport properties. The results suggest that the central metal shapes the spin multiplicity, while variations between sulfur, selenium, and tellurium play a role in charge distribution. This study provides insights into how the selection of the central metal and control of spin channels influence the electronic structure and reactivity of metalloporphyrin molecules. The knowledge provided here can play a role in the design of porphyrin-based molecular materials for diverse applications in molecular junctions, catalysis, photovoltaics, and sensing. |
| format | Article |
| id | doaj-art-78b25e41af4b4229bbc73f579c3d993c |
| institution | DOAJ |
| issn | 1420-3049 |
| language | English |
| publishDate | 2025-05-01 |
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| spelling | doaj-art-78b25e41af4b4229bbc73f579c3d993c2025-08-20T03:11:19ZengMDPI AGMolecules1420-30492025-05-013011225410.3390/molecules30112254Exploring the Influence of Chalcogens on Metalloporphyrins: A DFT StudyBeenish Bashir0Andre Z. Clayborne1Department of Chemistry and Biochemistry, George Mason University, Fairfax, VA 22030, USADepartment of Chemistry and Biochemistry, George Mason University, Fairfax, VA 22030, USAMetalloporphyrins and porphyrins (MPs) have garnered increasing attention as potential candidates for molecular-based electronic devices and single-atom catalysis. Recent studies have found that electronic structure calculations are important factors in controlling the performance of MPs as building blocks for single-molecule devices. Our study investigates metalloporphyrins with central 3d-metals from Sc to Cu and chalcogen containing anchoring groups such as -SH, -SeH, and -TeH substituted at the meso-position of the porphyrin rings. We carried out Density Function Theory (DFT)-based calculations to determine the ground state geometry, spin multiplicity, spatial distribution of the molecular orbitals, and electronic structure descriptors to gain insights into the reactivity trends and possible impact on factors influencing electron transport properties. The results suggest that the central metal shapes the spin multiplicity, while variations between sulfur, selenium, and tellurium play a role in charge distribution. This study provides insights into how the selection of the central metal and control of spin channels influence the electronic structure and reactivity of metalloporphyrin molecules. The knowledge provided here can play a role in the design of porphyrin-based molecular materials for diverse applications in molecular junctions, catalysis, photovoltaics, and sensing.https://www.mdpi.com/1420-3049/30/11/2254porphyrinsspinquantumdensity functional theory |
| spellingShingle | Beenish Bashir Andre Z. Clayborne Exploring the Influence of Chalcogens on Metalloporphyrins: A DFT Study Molecules porphyrins spin quantum density functional theory |
| title | Exploring the Influence of Chalcogens on Metalloporphyrins: A DFT Study |
| title_full | Exploring the Influence of Chalcogens on Metalloporphyrins: A DFT Study |
| title_fullStr | Exploring the Influence of Chalcogens on Metalloporphyrins: A DFT Study |
| title_full_unstemmed | Exploring the Influence of Chalcogens on Metalloporphyrins: A DFT Study |
| title_short | Exploring the Influence of Chalcogens on Metalloporphyrins: A DFT Study |
| title_sort | exploring the influence of chalcogens on metalloporphyrins a dft study |
| topic | porphyrins spin quantum density functional theory |
| url | https://www.mdpi.com/1420-3049/30/11/2254 |
| work_keys_str_mv | AT beenishbashir exploringtheinfluenceofchalcogensonmetalloporphyrinsadftstudy AT andrezclayborne exploringtheinfluenceofchalcogensonmetalloporphyrinsadftstudy |