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Molecular structure and magnetic parameters of septet 2,4,6-trinitrenotoluene.
J Org Chem ; 74(19): 7238-44, 2009 Oct 02.
Artigo em Inglês | MEDLINE | ID: mdl-19725551
ABSTRACT
Septet 2,4,6-trinitrenotoluene is the major paramagnetic product formed during the photolysis of 2,4,6-triazidotoluene in cryogenic matrices. This trinitrene displays different electron paramagnetic resonance (EPR) spectra in solid argon and in 2-methyltetrahydrofuran (2MTHF) glass, corresponding to septet spin states with the zero-field splitting (ZFS) parameters D(S) = -0.0938 cm(-1), E(S) = -0.0040 cm(-1) and D(S) = -0.0934 cm(-1), E(S) = -0.0015 cm(-1), respectively. Analysis of these parameters shows that the molecular and electronic structure of the septet trinitrene derived from the EPR spectrum in argon is in good agreement with the expectations from DFT calculations. The very small parameter E(S) in 2MTHF glass is explained by significant changes of the spin densities on the three nitrene units due to interactions of the nitrogen atom with surrounding 2MTHF molecules.
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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Assunto principal: Tolueno / Magnetismo / Nitrocompostos Idioma: Inglês Revista: J Org Chem Ano de publicação: 2009 Tipo de documento: Artigo País de afiliação: Federação Russa