Magnetically induced current densities in phenylenes in the ground and lowest lying triplet excited states
Magnetically induced current densities in the lowest lying singlet and triplet states of a series of phenylene molecules were examined at the B3LYP/lanl2DZ level of theory. Previous findings have shown that in the ground singlet state, phenylenes exhibit ring currents with opposed tropicity: diatrop...
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University of Kragujevac, Faculty of Science
2024-01-01
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| Series: | Kragujevac Journal of Science |
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| Online Access: | https://scindeks-clanci.ceon.rs/data/pdf/1450-9636/2024/1450-96362402031Q.pdf |
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| author | Đorđević Slađana Rakonjac Jovana Radenković Slavko |
| author_facet | Đorđević Slađana Rakonjac Jovana Radenković Slavko |
| author_sort | Đorđević Slađana |
| collection | DOAJ |
| description | Magnetically induced current densities in the lowest lying singlet and triplet states of a series of phenylene molecules were examined at the B3LYP/lanl2DZ level of theory. Previous findings have shown that in the ground singlet state, phenylenes exhibit ring currents with opposed tropicity: diatropic currents within six-membered rings and paratropic currents within four-membered rings. However, for biphenylene in the first excited triplet state, there is a drastic change in aromaticity in comparison to the ground state. Specifically, this molecule in the triplet state sustains a strong diatropic global circulation. In the present work, we showed that higher members of the phenylene family do not exhibit such radical changes in aromaticity when excited to the lowest lying triplet states. |
| format | Article |
| id | doaj-art-2da05c984cd1458092c02d658ea189da |
| institution | Kabale University |
| issn | 1450-9636 2466-5509 |
| language | English |
| publishDate | 2024-01-01 |
| publisher | University of Kragujevac, Faculty of Science |
| record_format | Article |
| series | Kragujevac Journal of Science |
| spelling | doaj-art-2da05c984cd1458092c02d658ea189da2025-01-08T16:26:53ZengUniversity of Kragujevac, Faculty of ScienceKragujevac Journal of Science1450-96362466-55092024-01-01462313810.5937/KgJSci2400014D1450-96362402031QMagnetically induced current densities in phenylenes in the ground and lowest lying triplet excited statesĐorđević Slađana0https://orcid.org/0000-0003-0194-3927Rakonjac Jovana1Radenković Slavko2https://orcid.org/0000-0002-1928-5494University of Kragujevac, Faculty of Science, Department of Chemistry, Kragujevac, SerbiaUniversity of Kragujevac, Faculty of Science, Department of Chemistry, Kragujevac, SerbiaUniversity of Kragujevac, Faculty of Science, Department of Chemistry, Kragujevac, SerbiaMagnetically induced current densities in the lowest lying singlet and triplet states of a series of phenylene molecules were examined at the B3LYP/lanl2DZ level of theory. Previous findings have shown that in the ground singlet state, phenylenes exhibit ring currents with opposed tropicity: diatropic currents within six-membered rings and paratropic currents within four-membered rings. However, for biphenylene in the first excited triplet state, there is a drastic change in aromaticity in comparison to the ground state. Specifically, this molecule in the triplet state sustains a strong diatropic global circulation. In the present work, we showed that higher members of the phenylene family do not exhibit such radical changes in aromaticity when excited to the lowest lying triplet states.https://scindeks-clanci.ceon.rs/data/pdf/1450-9636/2024/1450-96362402031Q.pdfbiphenylenesaromaticitytriplet state aromaticityring currents |
| spellingShingle | Đorđević Slađana Rakonjac Jovana Radenković Slavko Magnetically induced current densities in phenylenes in the ground and lowest lying triplet excited states Kragujevac Journal of Science biphenylenes aromaticity triplet state aromaticity ring currents |
| title | Magnetically induced current densities in phenylenes in the ground and lowest lying triplet excited states |
| title_full | Magnetically induced current densities in phenylenes in the ground and lowest lying triplet excited states |
| title_fullStr | Magnetically induced current densities in phenylenes in the ground and lowest lying triplet excited states |
| title_full_unstemmed | Magnetically induced current densities in phenylenes in the ground and lowest lying triplet excited states |
| title_short | Magnetically induced current densities in phenylenes in the ground and lowest lying triplet excited states |
| title_sort | magnetically induced current densities in phenylenes in the ground and lowest lying triplet excited states |
| topic | biphenylenes aromaticity triplet state aromaticity ring currents |
| url | https://scindeks-clanci.ceon.rs/data/pdf/1450-9636/2024/1450-96362402031Q.pdf |
| work_keys_str_mv | AT đorđevicslađana magneticallyinducedcurrentdensitiesinphenylenesinthegroundandlowestlyingtripletexcitedstates AT rakonjacjovana magneticallyinducedcurrentdensitiesinphenylenesinthegroundandlowestlyingtripletexcitedstates AT radenkovicslavko magneticallyinducedcurrentdensitiesinphenylenesinthegroundandlowestlyingtripletexcitedstates |