Collect. Czech. Chem. Commun.
2003, 68, 2335-2343
https://doi.org/10.1135/cccc20032335
Spin-Orbit Coupling in Biradicals. 4. Zero-Field Splitting in Triplet Nitrenes, Phosphinidenes, and Arsinidenes
Zdeněk Havlasa,*, Mojmír Kývalaa and Josef Michlb
a Institute of Organic Chemistry and Biochemistry, Academy of Sciences of Czech Republic, and Centre for Complex Molecular Systems and Biomolecules, 166 10 Prague 6, Czech Republic
b J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, 182 23 Prague 8, Czech Republic
Crossref Cited-by Linking
- Neben Marc C., Wegerich Nils, Al Said Tarek A., Thompson Richard R., Demeshko Serhiy, Dollberg Kevin, Tkach Igor, Van Trieste Gerard P., Verplancke Hendrik, von Hänisch Carsten, Holthausen Max C., Powers David C., Schnegg Alexander, Schneider Sven: Transient Triplet Metallopnictinidenes M–Pn (M = PdII, PtII; Pn = P, As, Sb): Characterization and Dimerization. J. Am. Chem. Soc. 2025, 147, 5330. <https://doi.org/10.1021/jacs.4c16830>
- Deng Guohai, Riedel Sebastian: Generation and Identification of the Trifluorosilylarsinidene F3SiAs and Isomeric Perfluorinated Arsasilene FAsSiF2. Chemistry A European J 2024, 30. <https://doi.org/10.1002/chem.202401348>
- Karaev Emil, Gerlach Marius, Faschingbauer Lukas, Ramler Jacqueline, Krummenacher Ivo, Lichtenberg Crispin, Hemberger Patrick, Fischer Ingo: Bonding in Low‐Coordinated Organoarsenic and Organoantimony Compounds: A Threshold Photoelectron Spectroscopic Investigation. Chemistry A European J 2023, 29. <https://doi.org/10.1002/chem.202300637>
- Mitchell Erica C., Wolf Mark E., Turney Justin M., Schaefer Henry F.: Group 15 and 16 Nitrene‐Like Pnictinidenes. Chemistry A European J 2021, 27, 14461. <https://doi.org/10.1002/chem.202101832>
- Misochko Eugenii Ya., Akimov Alexander V., Korchagin Denis V., Ganushevich Yulia S., Melnikov Egor A., Miluykov Vasili A.: Generation and direct EPR spectroscopic observation of triplet arylphosphinidenes: stabilisation versus internal rearrangements. Phys. Chem. Chem. Phys. 2020, 22, 27626. <https://doi.org/10.1039/D0CP05254J>
- Wentrup Curt: Carbene und Nitrene: Aktuelle Entwicklungen in der Grundlagenchemie. Angewandte Chemie 2018, 130, 11680. <https://doi.org/10.1002/ange.201804863>
- Wentrup Curt: Carbenes and Nitrenes: Recent Developments in Fundamental Chemistry. Angew Chem Int Ed 2018, 57, 11508. <https://doi.org/10.1002/anie.201804863>
- Wentrup Curt, Lüerssen Holger, Silva Hugo Santos, Dargelos Alain, Bégué Didier: Trimethylsilylnitrene and Its Surprising Rearrangement to N‐(Dimethylsilyl)methanimine via Silaziridine and Silaazomethine Ylide. Chemistry A European J 2018, 24, 14547. <https://doi.org/10.1002/chem.201803245>
- Korchagin Denis V., Akimov Alexander V., Savitsky Anton, Chapyshev Sergei V., Aldoshin Sergey M., Misochko Eugenii Ya.: Steric Heavy Atom Effect on Magnetic Anisotropy of Triplet Tribromophenyl Nitrenes. J. Phys. Chem. A 2018, 122, 8931. <https://doi.org/10.1021/acs.jpca.8b09014>
- Akimov Alexander V., Ganushevich Yulia S., Korchagin Denis V., Miluykov Vasili A., Misochko Eugenii Y.: The EPR Spectrum of Triplet Mesitylphosphinidene: Reassignment and New Assignment. Angewandte Chemie 2017, 129, 8052. <https://doi.org/10.1002/ange.201703629>
- Akimov Alexander V., Ganushevich Yulia S., Korchagin Denis V., Miluykov Vasili A., Misochko Eugenii Y.: The EPR Spectrum of Triplet Mesitylphosphinidene: Reassignment and New Assignment. Angew Chem Int Ed 2017, 56, 7944. <https://doi.org/10.1002/anie.201703629>
- Sugisaki Kenji, Toyota Kazuo, Sato Kazunobu, Shiomi Daisuke, Takui Takeji: Behaviour of DFT-based approaches to the spin–orbit term of zero-field splitting tensors: a case study of metallocomplexes, MIII(acac)3 (M = V, Cr, Mn, Fe and Mo). Phys. Chem. Chem. Phys. 2017, 19, 30128. <https://doi.org/10.1039/C7CP05533A>
- Korchagin Denis V., Akimov Alexander V., Yureva Elena A., Aldoshin Sergei M., Misochko Eugenii Ya.: Unexpected effect of substituents on the zero-field splitting of triplet phenyl nitrenes. Chemical Physics Letters 2016, 659, 234. <https://doi.org/10.1016/j.cplett.2016.07.020>
- Sugisaki Kenji, Toyota Kazuo, Sato Kazunobu, Shiomi Daisuke, Takui Takeji: Quasi-Restricted Orbital Treatment for the Density Functional Theory Calculations of the Spin–Orbit Term of Zero-Field Splitting Tensors. J. Phys. Chem. A 2016, 120, 9857. <https://doi.org/10.1021/acs.jpca.6b10253>
- Sugisaki Kenji, Toyota Kazuo, Sato Kazunobu, Shiomi Daisuke, Kitagawa Masahiro, Takui Takeji: An ab initio MO study of heavy atom effects on the zero-field splitting tensors of high-spin nitrenes: how the spin–orbit contributions are affected. Phys. Chem. Chem. Phys. 2014, 16, 9171. <https://doi.org/10.1039/C4CP00822G>
- Misochko Eugenii Ya., Akimov Alexander V., Korchagin Denis V., Masitov Artem A., Shavrin Konstantin N.: Matrix isolation ESR spectroscopy and quantum chemical calculations on 5-methylhexa-1,2,4-triene-1,3-diyl, a highly delocalized triplet “hybrid” carbene. PCCP 2012, 14, 2032. <https://doi.org/10.1039/c2cp22853j>
- Misochko Eugenii Ya., Akimov Alexander V., Masitov Artem A., Korchagin Denis V., Yakushchenko Igor K., Chapyshev Sergei V.: High-spin organic molecules with dominant spin-orbit contribution and unprecedentedly large magnetic anisotropy. The Journal of Chemical Physics 2012, 137. <https://doi.org/10.1063/1.4742342>
- Sugisaki Kenji, Toyota Kazuo, Sato Kazunobu, Shiomi Daisuke, Kitagawa Masahiro, Takui Takeji: Ab initio and DFT studies of the spin–orbit and spin–spin contributions to the zero-field splitting tensors of triplet nitrenes with aryl scaffolds. Phys Chem Chem Phys 2011, 13, 6970. <https://doi.org/10.1039/c0cp02809f>
- Sugisaki Kenji, Toyota Kazuo, Sato Kazunobu, Shiomi Daisuke, Kitagawa Masahiro, Takui Takeji: Spin–Orbit Contributions in High‐Spin Nitrenes/Carbenes: A Hybrid CASSCF/MRMP2 Study of Zero‐Field Splitting Tensors. ChemPhysChem 2010, 11, 3146. <https://doi.org/10.1002/cphc.201000492>
- Sugisaki Kenji, Toyota Kazuo, Sato Kazunobu, Shiomi Daisuke, Kitagawa Masahiro, Takui Takeji: Ab initio calculations of spin–orbit contribution to the zero-field splitting tensors of nπ∗ excited states by the CASSCF method with MRMP2 energy correction. Chemical Physics Letters 2009, 477, 369. <https://doi.org/10.1016/j.cplett.2009.07.007>
- Bucher Götz, Borst Mark L. G., Ehlers Andreas W., Lammertsma Koop, Ceola Stefano, Huber Martina, Grote Dirk, Sander Wolfram: Infrared, UV/Vis, and W‐band EPR Spectroscopic Characterization and Photochemistry of Triplet Mesitylphosphinidene. Angewandte Chemie 2005, 117, 3353. <https://doi.org/10.1002/ange.200462862>
- Bucher Götz, Borst Mark L. G., Ehlers Andreas W., Lammertsma Koop, Ceola Stefano, Huber Martina, Grote Dirk, Sander Wolfram: Infrared, UV/Vis, and W‐band EPR Spectroscopic Characterization and Photochemistry of Triplet Mesitylphosphinidene. Angew Chem Int Ed 2005, 44, 3289. <https://doi.org/10.1002/anie.200462862>
- Bucher Götz, Tönshoff Christina, Nicolaides Athanassios: Photochemistry of an Azido-Functionalized Cryptand: Controlling the Reactivity of an Extremely Long-Lived Singlet Aryl Nitrene by Complexation to Alkali Cations. J. Am. Chem. Soc. 2005, 127, 6883. <https://doi.org/10.1021/ja0447208>