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|Title:||Low temperature matrix-isolation and solid state vibrational spectra of 5-chlorotetrazole||Authors:||Bugalho, Susana C. S.
Serra, A. C.
Cristiano, M. Lurdes S.
|Issue Date:||15-Apr-2002||Publisher:||Royal Society of Chemistry||Citation:||Physical Chemistry Chemical Physics. 4 (2002) 1725-1731||Abstract:||The vibrational spectra of 5-chlorotetrazole (CN4HCl) isolated in an argon matrix (T=8.5 K) and in the solid state (at room temperature) were studied. The infrared spectrum of monomers of 5-chlorotetrazole isolated in an argon matrix agrees well with the spectrum predicted theoretically (DFT(B3LYP)/6-31G*) for the 2H-tautomer of the compound. The bands assigned to the 1H-tautomer appear in the experimental spectrum as very low intensity features. Based on the relative intensities of the bands in the spectra of the 1H- and 2H- tautomers, the relative amount of the first tautomer in this matrix can be estimated as 1%. Three matrixes were deposited with different nozzle temperatures and the enthalpy difference between the tautomers H=8.0 kJ mol–1 was estimated using the Van't Hoff relation. The internal energy difference between the two tautomers was predicted theoretically (DFT B3LYP/6-31G*) as 12.6 kJ mol–1. This is in reasonable agreement with experimental observations. In the crystalline phase, this compound exists in its 1H-tautomeric form. Accordingly, the IR spectrum of polycrystalline 5-chlorotetrazole is well reproduced by the spectrum predicted theoretically for the 1H- tautomer.||URI:||http://hdl.handle.net/10316/10721||ISSN:||1463-9076||DOI:||10.1039/b111329c||Rights:||openAccess|
|Appears in Collections:||FCTUC Química - Artigos em Revistas Internacionais|
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|TableS2.doc||Tabela S2||42 kB||Microsoft Word||View/Open|
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