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-methyltetrazole studied by UV photoelectron spectroscopy and theoretical calculations
| Title | Electronic structure and thermal decomposition of 5-methyltetrazole 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 |
| Pagination | DOI: 10.1016/j.chemphys.2011.09.001 |
| ISBN Number | 0301-0104 |
| Keywords | 5-methyltetrazole, Photoelectron spectroscopy, Thermal decomposition |
| Abstract | The electronic properties and thermal decomposition of 5-methyltetrazole (5MTZ) are investigated using UV photoelectron spectroscopy (UVPES) and theoretical calculations. Simulated spectra of both 1H- and 2H-5MTZ, based on electron propagator methods, are produced in order to study the relative tautomer population. The thermal decomposition results are rationalized in terms of G2(MP2) results. 5MTZ yields a HOMO ionization energy of 10.82 ± 0.04 eV and the gas-phase 5MTZ assumes predominantly the 2H-form. Its gas-phase thermal decomposition starts at ca. 195 °C and leads to the formation of N2, CH3CN and HCN. N2 is formed from two competing routes, involving 150.2 and 126.2 kJ/mol energy barriers, from 2H- and 1H-5MTZ, respectively. CH3CN is formed also from two competing pathways, requiring activation energies of 218.3 (2H-5MTZ) and 198.6 kJ/mol (1H-5MTZ). Conclusions are also drawn in order to explain the formation of HCN from secondary reactions in the thermal decomposition process. |
| URL | http://www.sciencedirect.com/science/article/pii/S0301010411003922 |
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