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https://hdl.handle.net/10316/17775
Title: | Vibrational spectra and structure of 1-phenyltetrazole and 5-chloro-1-phenyltetrazole: A combined study by low temperature matrix isolation and solid state FTIR spectroscopy and DFT calculations | Authors: | Bugalho, Susana C. S. Lapinski, Leszek Cristiano, M. Lurdes S. Frija, Luís M. T. Fausto, Rui |
Issue Date: | 2-Nov-2002 | Publisher: | Elsevier Science | Serial title, monograph or event: | Vibrational Spectroscopy | Volume: | 30 | Abstract: | Infrared spectra of 1-phenyltetrazole (C7N4H6) and 5-chloro-1-phenyltetrazole (C7N4H5Cl) isolated in argon matrixes (T=8 K) and in the solid state (at room temperature) were studied. DFT(B3LYP)/6-31G* calculations predict the minimum energy conformation of 1-phenyltetrazole as being non-planar, with the two rings (phenyl and tetrazole) twisted by 29°. For 5-chloro-1-phenyltetrazole, the optimized dihedral angle between the two rings is larger (48°). The theoretically calculated IR spectra of both compounds fit well the spectra observed experimentally. This allowed a reliable assignment of observed IR absorption bands. | URI: | https://hdl.handle.net/10316/17775 | DOI: | 10.1016/S0924-2031(02)00028-0 | Rights: | openAccess |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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Vibrational Spectroscopy, 30 (2002) 213.pdf | 217.63 kB | Adobe PDF | View/Open |
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