The Ground State of Multispin Systems Based on Verdazyl and Nitrene Radicals: An EPR and Quantum-Chemical Study; The Journal of Physical Chemistry A; Vol. 129, iss. 7
| Parent link: | The Journal of Physical Chemistry A.— .— Washington: ACS Publications Vol. 129, iss. 7.— 2025.— P. 1808-1816 |
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| Otros Autores: | , , , , , , , |
| Sumario: | Title screen In this study, low-temperature EPR spectroscopy and quantum-chemical techniques were employed to investigate multispin systems─1,5-diphenyl-3-(3-nitrenophenyl)-6-oxoverdazyl and 1,5-diphenyl-3-(4-nitrenophenyl)-6-oxoverdazyl─that contain a nitrene center at either a meta- or para-position, respectively. Ground states and magnetic zero-field splitting (ZFS) parameters of these multispin systems were determined by experimental and computational methods. The results indicated that the high-spin quartet state is a ground state, and the quartet–doublet energy gap is close to 10 kcal/mol for the para-position of the nitrene group, with ZFS parameters D = 0.292 cm–1 and E/D = 0.002 cm–1. In contrast, for the meta-position, the low-spin doublet state is favored with an energy gap of 1 kcal/mol. The observed difference in the ground states could be qualitatively explained by an analysis of the spin density distribution and by delocalization of the unpaired π-electron of the nitrene center. Overall, this study provides valuable insights into the electronic structures and magnetic parameters of such multispin systems Текстовый файл AM_Agreement |
| Lenguaje: | inglés |
| Publicado: |
2025
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| Materias: | |
| Acceso en línea: | https://doi.org/10.1021/acs.jpca.4c06823 |
| Formato: | Electrónico Capítulo de libro |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=679747 |
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| 200 | 1 | |a The Ground State of Multispin Systems Based on Verdazyl and Nitrene Radicals: An EPR and Quantum-Chemical Study |f Alexandr S. Shmakov, Matvey K. Shurikov, Denis V. Korchagin [et al.] | |
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| 283 | |a online_resource |2 RDAcarrier | ||
| 300 | |a Title screen | ||
| 320 | |a References: 74 tit | ||
| 330 | |a In this study, low-temperature EPR spectroscopy and quantum-chemical techniques were employed to investigate multispin systems─1,5-diphenyl-3-(3-nitrenophenyl)-6-oxoverdazyl and 1,5-diphenyl-3-(4-nitrenophenyl)-6-oxoverdazyl─that contain a nitrene center at either a meta- or para-position, respectively. Ground states and magnetic zero-field splitting (ZFS) parameters of these multispin systems were determined by experimental and computational methods. The results indicated that the high-spin quartet state is a ground state, and the quartet–doublet energy gap is close to 10 kcal/mol for the para-position of the nitrene group, with ZFS parameters D = 0.292 cm–1 and E/D = 0.002 cm–1. In contrast, for the meta-position, the low-spin doublet state is favored with an energy gap of 1 kcal/mol. The observed difference in the ground states could be qualitatively explained by an analysis of the spin density distribution and by delocalization of the unpaired π-electron of the nitrene center. Overall, this study provides valuable insights into the electronic structures and magnetic parameters of such multispin systems | ||
| 336 | |a Текстовый файл | ||
| 371 | 0 | |a AM_Agreement | |
| 461 | 1 | |t The Journal of Physical Chemistry A |c Washington |n ACS Publications | |
| 463 | 1 | |t Vol. 129, iss. 7 |v P. 1808-1816 |d 2025 | |
| 610 | 1 | |a труды учёных ТПУ | |
| 610 | 1 | |a электронный ресурс | |
| 701 | 1 | |a Shmakov |b A. S. |g Alexandr | |
| 701 | 1 | |a Shurikov |b M. K. |c Chemist |c Laboratory assistant of Tomsk Polytechnic University |f 2000- |g Matvey Konstantinovich |9 22267 | |
| 701 | 1 | |a Korchagin |b D. V. |g Denis | |
| 701 | 1 | |a Votkina |b D. E. |c chemical engineer |c Associate Scientist of the Tomsk Polytechnic University |f 1995- |g Darjya Evgenjevna |9 21944 | |
| 701 | 1 | |a Postnikov |b P. S. |c organic chemist |c Associate Professor of Tomsk Polytechnic University, Candidate of chemical sciences |f 1984- |g Pavel Sergeevich |9 15465 | |
| 701 | 1 | |a Akimov |b A. V. |g Aleksander | |
| 701 | 1 | |a Petunin |b P. V. |c chemist |c Associate Professor of Tomsk Polytechnic University, Candidate of Chemical Sciences |f 1982- |g Pavel Vasilievich |9 19933 | |
| 701 | 1 | |a Tretyakov |b E. V. |g Evgeny | |
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