Abstract
Relationships between the molecular structures and zero-field splitting parameters of quintet m-phenylenedinitrenes formed during the photolysis of 1,3-diazidobenzenes in 2-methyltetrahydrofuran solutions frozen at 77 K were studied by ESR spectroscopy and B3LYP/6-31G* calculations. Simulations of the W−2/W−1, W+2/W+1, W−1/W0, W+1/W0, and W+2/W0 (Δm s = 2) transitions were performed for the first time and all signals in the ESR spectra of quintet m-phenylenedinitrenes were unambiguously assigned.
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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 7, pp. 1085–1089, July, 2006.
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Chapyshev, S.V. Photochemical synthesis and ESR spectra of quintet meta-phenylenedinitrenes. Russ Chem Bull 55, 1126–1131 (2006). https://doi.org/10.1007/s11172-006-0388-7
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DOI: https://doi.org/10.1007/s11172-006-0388-7