| Publication Type |
Journal Article |
| 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 |
Susana C. S. Bugalho L. Lapinski M. L. S. Cristiano Luís M. T. Frija R. Fausto |
| Groups |
CCC |
| Journal |
VIBRATIONAL SPECTROSCOPY |
| Year |
2002 |
| Month |
November |
| Volume |
30 |
| Number |
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| Pages |
213-225 |
| 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. |
| DOI |
http://dx.doi.org/10.1016/S0924-2031(02)00028-0 |
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