Chemical Physics, volume 381, issue 1-3, pages 49-58
Electronic structure and thermal decomposition of 5-aminotetrazole studied by UV photoelectron spectroscopy and theoretical calculations
Publication type: Journal Article
Publication date: 2011-03-01
Physical and Theoretical Chemistry
General Physics and Astronomy
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 N 2 , CH 3 CN and HCN. N 2 is formed from two competing routes, involving 150.2 and 126.2 kJ/mol energy barriers, from 2H- and 1H-5MTZ, respectively. CH 3 CN 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.
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Citations by publishers
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- We do not take into account publications without a DOI.
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- Statistics recalculated weekly.
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Pinto R., Dias A., Costa M. A. Electronic structure and thermal decomposition of 5-aminotetrazole studied by UV photoelectron spectroscopy and theoretical calculations // Chemical Physics. 2011. Vol. 381. No. 1-3. pp. 49-58.
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Pinto R., Dias A., Costa M. A. Electronic structure and thermal decomposition of 5-aminotetrazole studied by UV photoelectron spectroscopy and theoretical calculations // Chemical Physics. 2011. Vol. 381. No. 1-3. pp. 49-58.
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TY - JOUR
DO - 10.1016/j.chemphys.2011.01.008
UR - https://doi.org/10.1016/j.chemphys.2011.01.008
TI - Electronic structure and thermal decomposition of 5-aminotetrazole studied by UV photoelectron spectroscopy and theoretical calculations
T2 - Chemical Physics
AU - Pinto, Rui
AU - Dias, António
AU - Costa, Marco A.
PY - 2011
DA - 2011/03/01 00:00:00
PB - Elsevier
SP - 49-58
IS - 1-3
VL - 381
SN - 0301-0104
ER -
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@article{2011_Pinto,
author = {Rui Pinto and António Dias and Marco A. Costa},
title = {Electronic structure and thermal decomposition of 5-aminotetrazole studied by UV photoelectron spectroscopy and theoretical calculations},
journal = {Chemical Physics},
year = {2011},
volume = {381},
publisher = {Elsevier},
month = {mar},
url = {https://doi.org/10.1016/j.chemphys.2011.01.008},
number = {1-3},
pages = {49--58},
doi = {10.1016/j.chemphys.2011.01.008}
}
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Pinto, Rui, et al. “Electronic structure and thermal decomposition of 5-aminotetrazole studied by UV photoelectron spectroscopy and theoretical calculations.” Chemical Physics, vol. 381, no. 1-3, Mar. 2011, pp. 49-58. https://doi.org/10.1016/j.chemphys.2011.01.008.