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https://hdl.handle.net/10316/10721
Title: | Low temperature matrix-isolation and solid state vibrational spectra of 5-chlorotetrazole | Authors: | Bugalho, Susana C. S. Serra, A. C. Lapinski, Leszek Cristiano, M. Lurdes S. Fausto, Rui |
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: | https://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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Low temperature matrix-isolation and solid state vibrational spectra.pdf | Artigo | 197.34 kB | Adobe PDF | View/Open |
Electronic supplementary information.pdf | Figuras | 18.08 kB | Adobe PDF | View/Open |
TableS1.doc | Tabela S1 | 22.5 kB | Microsoft Word | View/Open |
TableS2.doc | Tabela S2 | 42 kB | Microsoft Word | View/Open |
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