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.
Top-30
Citations by journals
|
1
2
|
|
|
Journal of Photochemistry and Photobiology A: Chemistry
2 publications, 22.22%
|
|
|
Journal of Physical Chemistry A
2 publications, 22.22%
|
|
|
Journal of Theoretical and Computational Chemistry
1 publication, 11.11%
|
|
|
Journal of Chemical & Engineering Data
1 publication, 11.11%
|
|
|
Advances in Quantum Chemistry
1 publication, 11.11%
|
|
|
Russian Chemical Reviews
1 publication, 11.11%
|
|
|
Journal of Chemical Physics
1 publication, 11.11%
|
|
|
1
2
|
Citations by publishers
|
1
2
3
|
|
|
Elsevier
3 publications, 33.33%
|
|
|
American Chemical Society (ACS)
3 publications, 33.33%
|
|
|
World Scientific
1 publication, 11.11%
|
|
|
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 11.11%
|
|
|
American Institute of Physics (AIP)
1 publication, 11.11%
|
|
|
1
2
3
|
- We do not take into account publications without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
{"yearsCitations":{"type":"bar","data":{"show":true,"labels":[2012,2013,2014,2015,2016,2017,2018,2019,2020,2021,2022,2023,2024],"ids":[0,0,0,0,0,0,0,0,0,0,0,0,0],"codes":[0,0,0,0,0,0,0,0,0,0,0,0,0],"imageUrls":["","","","","","","","","","","","",""],"datasets":[{"label":"Citations number","data":[1,1,2,0,0,2,1,0,0,0,0,0,2],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":["11.11","11.11","22.22",0,0,"22.22","11.11",0,0,0,0,0,"22.22"],"barThickness":null}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"journals":{"type":"bar","data":{"show":true,"labels":["Journal of Photochemistry and Photobiology A: Chemistry","Journal of Physical Chemistry A","Journal of Theoretical and Computational Chemistry","Journal of Chemical & Engineering Data","Advances in Quantum Chemistry","Russian Chemical Reviews","Journal of Chemical Physics"],"ids":[18164,15255,16297,14227,8583,23802,544],"codes":[0,0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/jZQkhOOcY9wrGwZm7XGRwMe8H7fThQu3KamISuun_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/9Mus3KG1Tkd7Bwaurt8H3RwWh0CxRlGoO6ng9UK1_medium.webp","\/storage\/images\/resized\/ARM4e6URKRsbRZvIF0vFis9DjxGloBjnBYJXbHmZ_medium.webp"],"datasets":[{"label":"","data":[2,2,1,1,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[22.22,22.22,11.11,11.11,11.11,11.11,11.11],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Journals","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"publishers":{"type":"bar","data":{"show":true,"labels":["Elsevier","American Chemical Society (ACS)","World Scientific","Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii","American Institute of Physics (AIP)"],"ids":[17,40,23,9422,250],"codes":[0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/jZQkhOOcY9wrGwZm7XGRwMe8H7fThQu3KamISuun_medium.webp","\/storage\/images\/resized\/9Mus3KG1Tkd7Bwaurt8H3RwWh0CxRlGoO6ng9UK1_medium.webp","\/storage\/images\/resized\/ARM4e6URKRsbRZvIF0vFis9DjxGloBjnBYJXbHmZ_medium.webp"],"datasets":[{"label":"","data":[3,3,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[33.33,33.33,11.11,11.11,11.11],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Publishers","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"yearsCitationsQuartiles":{"type":"bar","data":{"show":true,"labels":[2012,2013,2014,2015,2016,2017,2018,2019,2020,2021,2022,2023,2024],"ids":[],"codes":[],"imageUrls":[],"datasets":[{"label":"Q4","backgroundColor":"rgb(221,90,78)","data":[0,0,0,0,0,1,0,0,0,0,0,0,0],"percentage":["0","0","0","0","0","11.11","0","0","0","0","0","0","0"]},{"label":"Q3","backgroundColor":"rgb(251, 163,83)","data":[0,0,0,0,0,0,0,0,0,0,0,0,0],"percentage":["0","0","0","0","0","0","0","0","0","0","0","0","0"]},{"label":"Q2","backgroundColor":"rgb(232, 213, 89)","data":[0,1,2,0,0,1,1,0,0,0,0,0,0],"percentage":["0","11.11","22.22","0","0","11.11","11.11","0","0","0","0","0","0"]},{"label":"Q1","backgroundColor":"rgb(164, 207, 99)","data":[0,0,0,0,0,0,0,0,0,0,0,0,2],"percentage":["0","0","0","0","0","0","0","0","0","0","0","0","22.22"]},{"label":"Quartile not defined","backgroundColor":"#E5E7EB","data":[1,0,0,0,0,0,0,0,0,0,0,0,0],"percentage":["11.11","0","0","0","0","0","0","0","0","0","0","0","0"]}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":true},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":true}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations quartiles by SCImago per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"yearsCitationsQuartilesWs":{"type":"bar","data":{"show":true,"labels":[2012,2013,2014,2015,2016,2017,2018,2019,2020,2021,2022,2023,2024],"ids":[],"codes":[],"imageUrls":[],"datasets":[{"label":"Q4","backgroundColor":"rgb(221,90,78)","data":[0,0,0,0,0,0,0,0,0,0,0,0,0],"percentage":["0","0","0","0","0","0","0","0","0","0","0","0","0"]},{"label":"Q3","backgroundColor":"rgb(251, 163,83)","data":[1,0,0,0,0,0,0,0,0,0,0,0,0],"percentage":["11.11","0","0","0","0","0","0","0","0","0","0","0","0"]},{"label":"Q2","backgroundColor":"rgb(232, 213, 89)","data":[0,1,2,0,0,1,1,0,0,0,0,0,0],"percentage":["0","11.11","22.22","0","0","11.11","11.11","0","0","0","0","0","0"]},{"label":"Q1","backgroundColor":"rgb(164, 207, 99)","data":[0,0,0,0,0,0,0,0,0,0,0,0,2],"percentage":["0","0","0","0","0","0","0","0","0","0","0","0","22.22"]},{"label":"Quartile not defined","backgroundColor":"#E5E7EB","data":[0,0,0,0,0,1,0,0,0,0,0,0,0],"percentage":["0","0","0","0","0","11.11","0","0","0","0","0","0","0"]}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":true},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":true}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations quartiles by WoS per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}}}
Are you a researcher?
Create a profile to get free access to personal recommendations for colleagues and new articles.
Metrics
Cite this
GOST |
RIS |
BibTex |
MLA
Cite this
GOST
Copy
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.
GOST all authors (up to 50)
Copy
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.
Cite this
RIS
Copy
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 -
Cite this
BibTex
Copy
@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}
}
Cite this
MLA
Copy
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.