Chemical Physics, volume 392, issue 1, pages 21-28
Electronic structure and thermal decomposition of 5-methyltetrazole studied by UV photoelectron spectroscopy and theoretical calculations
Publication type: Journal Article
Publication date: 2012-01-01
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
UV photoelectron spectrum of the gas-phase thermal decomposition of 5-methyltetrazole (5MTZ), obtained at 195 °C, mechanism and potential energy diagram underlying the thermal dissociation of 5MTZ. ► Gas-phase 5-methyltetrazole exists mainly as the 2H-tautomer. ► Thermal decomposition of 5MTZ gives N 2 , CH 3 CN and HCN, at 250 °C. ► HCN is formed from secondary reactions. 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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Pinto R., Dias A., Costa M. A. Electronic structure and thermal decomposition of 5-methyltetrazole studied by UV photoelectron spectroscopy and theoretical calculations // Chemical Physics. 2012. Vol. 392. No. 1. pp. 21-28.
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Pinto R., Dias A., Costa M. A. Electronic structure and thermal decomposition of 5-methyltetrazole studied by UV photoelectron spectroscopy and theoretical calculations // Chemical Physics. 2012. Vol. 392. No. 1. pp. 21-28.
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TY - JOUR
DO - 10.1016/j.chemphys.2011.09.001
UR - https://doi.org/10.1016/j.chemphys.2011.09.001
TI - Electronic structure and thermal decomposition of 5-methyltetrazole studied by UV photoelectron spectroscopy and theoretical calculations
T2 - Chemical Physics
AU - Pinto, Rui
AU - Dias, António
AU - Costa, Marco A.
PY - 2012
DA - 2012/01/01 00:00:00
PB - Elsevier
SP - 21-28
IS - 1
VL - 392
SN - 0301-0104
ER -
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@article{2012_Pinto,
author = {Rui Pinto and António Dias and Marco A. Costa},
title = {Electronic structure and thermal decomposition of 5-methyltetrazole studied by UV photoelectron spectroscopy and theoretical calculations},
journal = {Chemical Physics},
year = {2012},
volume = {392},
publisher = {Elsevier},
month = {jan},
url = {https://doi.org/10.1016/j.chemphys.2011.09.001},
number = {1},
pages = {21--28},
doi = {10.1016/j.chemphys.2011.09.001}
}
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Pinto, Rui, et al. “Electronic structure and thermal decomposition of 5-methyltetrazole studied by UV photoelectron spectroscopy and theoretical calculations.” Chemical Physics, vol. 392, no. 1, Jan. 2012, pp. 21-28. https://doi.org/10.1016/j.chemphys.2011.09.001.