The Density Functional Theory Account of Interplaying Long-Range Exchange and Dispersion Effects in Supramolecular Assemblies of Aromatic Hydrocarbons with Spin
Aromatic hydrocarbons with fused benzene rings and regular triangular shapes, called <i>n</i>-triangulenes according to the number of rings on one edge, form groundstates with <i>n</i>-1 unpaired spins because of topological reasons. Here, we focus on methodological aspects e...
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| Format: | Article |
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MDPI AG
2021-12-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/1/45 |
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| author | Ana Maria Toader Maria Cristina Buta Alice Mischie Mihai V. Putz Fanica Cimpoesu |
| author_facet | Ana Maria Toader Maria Cristina Buta Alice Mischie Mihai V. Putz Fanica Cimpoesu |
| author_sort | Ana Maria Toader |
| collection | DOAJ |
| description | Aromatic hydrocarbons with fused benzene rings and regular triangular shapes, called <i>n</i>-triangulenes according to the number of rings on one edge, form groundstates with <i>n</i>-1 unpaired spins because of topological reasons. Here, we focus on methodological aspects emerging from the density functional theory (DFT) treatments of dimer models of the <i>n</i> = 2 triangulene (called also phenalenyl), observing that it poses interesting new problems to the issue of long-range corrections. Namely, the interaction comprises simultaneous spincoupling and van der Waals effects, i.e., a technical conjuncture not considered explicitly in the benchmarks calibrating long-range corrections for the DFT account of supramolecular systems. The academic side of considering dimer models for calculations and related analysis is well mirrored in experimental aspects, and synthetic literature revealed many compounds consisting of stacked phenalenyl cores, with intriguing properties, assignable to their long-range spin coupling. Thus, one may speculate that a thorough study assessing the performance of state-of-the-art DFT procedures has relevance for potential applications in spintronics based on organic compounds. |
| first_indexed | 2024-03-10T03:31:03Z |
| format | Article |
| id | doaj.art-a095d06843ee40688b0a4be69c273e65 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T03:31:03Z |
| publishDate | 2021-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-a095d06843ee40688b0a4be69c273e652023-11-23T11:55:50ZengMDPI AGMolecules1420-30492021-12-012714510.3390/molecules27010045The Density Functional Theory Account of Interplaying Long-Range Exchange and Dispersion Effects in Supramolecular Assemblies of Aromatic Hydrocarbons with SpinAna Maria Toader0Maria Cristina Buta1Alice Mischie2Mihai V. Putz3Fanica Cimpoesu4Institute of Physical Chemistry, 060021 Bucharest, RomaniaInstitute of Physical Chemistry, 060021 Bucharest, RomaniaInstitute of Physical Chemistry, 060021 Bucharest, RomaniaLaboratory of Computational and Structural Physical-Chemistry for Nanosciences and QSAR, Biology-Chemistry Department, Faculty of Chemistry, Biology, Geography, West University of Timisoara, 300115 Timisoara, RomaniaInstitute of Physical Chemistry, 060021 Bucharest, RomaniaAromatic hydrocarbons with fused benzene rings and regular triangular shapes, called <i>n</i>-triangulenes according to the number of rings on one edge, form groundstates with <i>n</i>-1 unpaired spins because of topological reasons. Here, we focus on methodological aspects emerging from the density functional theory (DFT) treatments of dimer models of the <i>n</i> = 2 triangulene (called also phenalenyl), observing that it poses interesting new problems to the issue of long-range corrections. Namely, the interaction comprises simultaneous spincoupling and van der Waals effects, i.e., a technical conjuncture not considered explicitly in the benchmarks calibrating long-range corrections for the DFT account of supramolecular systems. The academic side of considering dimer models for calculations and related analysis is well mirrored in experimental aspects, and synthetic literature revealed many compounds consisting of stacked phenalenyl cores, with intriguing properties, assignable to their long-range spin coupling. Thus, one may speculate that a thorough study assessing the performance of state-of-the-art DFT procedures has relevance for potential applications in spintronics based on organic compounds.https://www.mdpi.com/1420-3049/27/1/45density functional theorylong-range interactionsorganic radicals |
| spellingShingle | Ana Maria Toader Maria Cristina Buta Alice Mischie Mihai V. Putz Fanica Cimpoesu The Density Functional Theory Account of Interplaying Long-Range Exchange and Dispersion Effects in Supramolecular Assemblies of Aromatic Hydrocarbons with Spin Molecules density functional theory long-range interactions organic radicals |
| title | The Density Functional Theory Account of Interplaying Long-Range Exchange and Dispersion Effects in Supramolecular Assemblies of Aromatic Hydrocarbons with Spin |
| title_full | The Density Functional Theory Account of Interplaying Long-Range Exchange and Dispersion Effects in Supramolecular Assemblies of Aromatic Hydrocarbons with Spin |
| title_fullStr | The Density Functional Theory Account of Interplaying Long-Range Exchange and Dispersion Effects in Supramolecular Assemblies of Aromatic Hydrocarbons with Spin |
| title_full_unstemmed | The Density Functional Theory Account of Interplaying Long-Range Exchange and Dispersion Effects in Supramolecular Assemblies of Aromatic Hydrocarbons with Spin |
| title_short | The Density Functional Theory Account of Interplaying Long-Range Exchange and Dispersion Effects in Supramolecular Assemblies of Aromatic Hydrocarbons with Spin |
| title_sort | density functional theory account of interplaying long range exchange and dispersion effects in supramolecular assemblies of aromatic hydrocarbons with spin |
| topic | density functional theory long-range interactions organic radicals |
| url | https://www.mdpi.com/1420-3049/27/1/45 |
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