CFA FCT/UNL is one of the two scientific groups of Centro de Física Atómica (CFA). Most of its members belong to Faculdade de Ciências e Tecnologia da Universidade Nova de Lisboa (FCTUNL).
Electronic structure and thermal decomposition of 5-aminotetrazole studied by UV photoelectron spectroscopy and theoretical calculations
| Title | Electronic structure and thermal decomposition of 5-aminotetrazole studied by UV photoelectron spectroscopy and theoretical calculations |
| Publication Type | Journal Article |
| Year of Publication | 2011 |
| Authors | Pinto, R. M., Dias A. A., and Costa M. L. |
| Journal | Chemical Physics |
| Volume | 381 |
| Pagination | 49-58 |
| Type of Article | doi: DOI: 10.1016/j.chemphys.2011.01.008 |
| ISBN Number | 0301-0104 |
| Keywords | 5-aminotetrazole, IRC calculations, Photoelectron spectroscopy, Thermal decomposition |
| Abstract | The electronic properties and thermal decomposition of 5-aminotetrazole (5ATZ) are investigated using UV photoelectron spectroscopy (UVPES) and theoretical calculations. Simulated spectra of both 1H- and 2H-5ATZ, based on electron propagator methods, are produced in order to study the relative gas-phase tautomer population. The thermal decomposition results are rationalized in terms of intrinsic reaction coordinate (IRC) calculations. 5ATZ yields a HOMO ionization energy of 9.44†±†0.04†eV and the gas-phase 5ATZ assumes mainly the 2H-form. The thermal decomposition of 5ATZ leads to the formation of N2, HN3 and NH2CN as the primary products, and HCN from the decomposition of a intermediate CH3N3 compound. The reaction barriers for the formation of HN3 and N2 from 2H-5ATZ are predicted to be [approximate]228 and [approximate]150†kJ/mol, at the G2(MP2) level, respectively. The formation of HCN and HNNH from the thermal decomposition of a CH3N3 carbene intermediate is also investigated. |
| URL | http://www.sciencedirect.com/science/article/B6TFM-520M218-1/2/2dd807b62d61acdeeb4ade8c38a184ee |
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