Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10646
Title: Molecular Structure, Vibrational Spectra and Photochemistry of 2-Methyl-2H-Tetrazol-5-Amine in Solid Argon
Authors: Gómez-Zavaglia, A. 
Reva, I. D. 
Frija, L. 
Cristiano, M. L. 
Fausto, R. 
Issue Date: 8-Sep-2005
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 109:35 (2005) 7967-7976
Abstract: In this work, the molecular structure, infrared spectrum and UV photochemistry of 2-methyl-2H-tetrazol-5-amine (2MTA) isolated in solid argon (10 K) were investigated. The experimental studies were supported by extensive DFT(B3LYP)/6-311++G(d,p) calculations. The infrared spectrum of matrix-isolated 2MTA was fully assigned and correlated with structural properties. Taking into consideration the observed frequency of the NH2 wagging mode, it is suggested that, in the matrixes, the amine group becomes slightly more planar than in the gas phase, due to matrix-packing effects. In situ UV irradiation (λ > 235 nm) of the matrix-isolated 2MTA monomer is shown to induce three main primary photochemical processes: (1) tautomerization to mesoionic 3-methyl-1H-tetrazol-3-ium-5-aminide; (2) nitrogen elimination, with production of 1-methyl-1H-diazirene-3-amine; (3) ring cleavage leading to production of methyl azide and cyanamide. Following the primary photoproducts, secondary reactions were observed, leading to spectroscopic observation of methylenimine and isocyanidric acid.
URI: http://hdl.handle.net/10316/10646
ISSN: 1089-5639
DOI: 10.1021/jp0517706
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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