The Ground State of Multispin Systems Based on Verdazyl and Nitrene Radicals: An EPR and Quantum-Chemical Study

The Ground State of Multispin Systems Based on Verdazyl and Nitrene Radicals: An EPR and Quantum-Chemical Study

Dettagli Bibliografici
Parent link:	The Journal of Physical Chemistry A.— .— Washington: ACS Publications Vol. 129, iss. 7.— 2025.— P. 1808-1816
Altri autori:	Shmakov A. S. Alexandr, Shurikov M. K. Matvey Konstantinovich, Korchagin D. V. Denis, Votkina D. E. Darjya Evgenjevna, Postnikov P. S. Pavel Sergeevich, Akimov A. V. Aleksander, Petunin P. V. Pavel Vasilievich, Tretyakov E. V. Evgeny
Riassunto:	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
Pubblicazione:	2025
Soggetti:	труды учёных ТПУ электронный ресурс
Accesso online:	https://doi.org/10.1021/acs.jpca.4c06823
Natura:	Elettronico Capitolo di libro
KOHA link:	https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=679747

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