Journal of Physical Chemistry A, volume 113, issue 15, pages 3677-3684
Theoretical Study of the 5-Aminotetrazole Thermal Decomposition
Publication type: Journal Article
Publication date: 2009-03-26
Journal:
Journal of Physical Chemistry A
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 2.9
ISSN: 10895639, 15205215
Physical and Theoretical Chemistry
Abstract
The thermal decomposition of 5-aminotetrazole was studied theoretically using the G3 multilevel procedure and DFT B3LYP technique. The unimolecular primary decomposition reactions of the three most stable isomers of 5-ATZ were studied in the gas phase and in the melt using a simplified model of the latter. The influence of the melt on the elementary reaction barrier was taken into account by the calculation of the solvation free energies using the PCM model. In contrast to all previous publications, we considered the bimolecular reactions of 5-ATZ and demonstrated that they are very important especially in the condensed phase. It was found that the imino form undergoes fast isomerization to the amino form in the H-bonded dimers and does not participate in the 5-ATZ thermolysis. On the contrary, amino and, probably, the 2H isomer are the main isomers of 5-ATZ in the melt and gas phase. The N(2) elimination reaction was found to be the dominant unimolecular channel of the amino and 2H isomer decomposition in both the gas phase and melt. The significant lowering of the activation barriers of decomposition reactions in H-bonded dimers was found. In agreement with the existing experimental data, HN(3) elimination dominates for some of the considered complexes. It was concluded that the initial stages of thermolysis of 5-ATZ cannot be satisfactory described by the simple unimolecular reactions proposed in the literature.
Top-30
Citations by journals
|
1
2
3
4
5
6
7
|
|
|
Journal of Physical Chemistry A
7 publications, 14.89%
|
|
|
Thermochimica Acta
4 publications, 8.51%
|
|
|
Physical Chemistry Chemical Physics
3 publications, 6.38%
|
|
|
Fuel
2 publications, 4.26%
|
|
|
Acta crystallographica. Section C, Structural chemistry
1 publication, 2.13%
|
|
|
MRS Proceedings
1 publication, 2.13%
|
|
|
Journal of Computational Electronics
1 publication, 2.13%
|
|
|
Journal of Thermal Analysis and Calorimetry
1 publication, 2.13%
|
|
|
Polymer Degradation and Stability
1 publication, 2.13%
|
|
|
Defence Technology
1 publication, 2.13%
|
|
|
Chemical Physics
1 publication, 2.13%
|
|
|
Journal of Analytical and Applied Pyrolysis
1 publication, 2.13%
|
|
|
Journal of Electron Spectroscopy and Related Phenomena
1 publication, 2.13%
|
|
|
Journal of Fluorine Chemistry
1 publication, 2.13%
|
|
|
Computational Materials Science
1 publication, 2.13%
|
|
|
Chemosphere
1 publication, 2.13%
|
|
|
European Polymer Journal
1 publication, 2.13%
|
|
|
Journal of Molecular Structure
1 publication, 2.13%
|
|
|
ChemCatChem
1 publication, 2.13%
|
|
|
Chemistry - An Asian Journal
1 publication, 2.13%
|
|
|
Journal of Physical Chemistry B
1 publication, 2.13%
|
|
|
Chemical Reviews
1 publication, 2.13%
|
|
|
Astronomy and Astrophysics
1 publication, 2.13%
|
|
|
CrystEngComm
1 publication, 2.13%
|
|
|
Journal of Materials Chemistry A
1 publication, 2.13%
|
|
|
New Journal of Chemistry
1 publication, 2.13%
|
|
|
RSC Advances
1 publication, 2.13%
|
|
|
Combustion Science and Technology
1 publication, 2.13%
|
|
|
Case Studies in Thermal Engineering
1 publication, 2.13%
|
|
|
1
2
3
4
5
6
7
|
Citations by publishers
|
2
4
6
8
10
12
14
16
18
|
|
|
Elsevier
18 publications, 38.3%
|
|
|
American Chemical Society (ACS)
9 publications, 19.15%
|
|
|
Royal Society of Chemistry (RSC)
7 publications, 14.89%
|
|
|
Wiley
4 publications, 8.51%
|
|
|
Springer Nature
2 publications, 4.26%
|
|
|
International Union of Crystallography (IUCr)
1 publication, 2.13%
|
|
|
Materials Research Society
1 publication, 2.13%
|
|
|
EDP Sciences
1 publication, 2.13%
|
|
|
Taylor & Francis
1 publication, 2.13%
|
|
|
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 2.13%
|
|
|
2
4
6
8
10
12
14
16
18
|
- 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":[2009,2010,2011,2012,2013,2014,2015,2016,2017,2018,2019,2020,2021,2022,2023,2024],"ids":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0],"codes":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0],"imageUrls":["","","","","","","","","","","","","","","",""],"datasets":[{"label":"Citations number","data":[2,1,3,6,1,2,2,2,5,4,3,5,1,3,4,3],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":["4.26","2.13","6.38","12.77","2.13","4.26","4.26","4.26","10.64","8.51","6.38","10.64","2.13","6.38","8.51","6.38"],"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 Physical Chemistry A","Thermochimica Acta","Physical Chemistry Chemical Physics","Fuel","Acta crystallographica. Section C, Structural chemistry","MRS Proceedings","Journal of Computational Electronics","Journal of Thermal Analysis and Calorimetry","Polymer Degradation and Stability","Defence Technology","Chemical Physics","Journal of Analytical and Applied Pyrolysis","Journal of Electron Spectroscopy and Related Phenomena","Journal of Fluorine Chemistry","Computational Materials Science","Chemosphere","European Polymer Journal","Journal of Molecular Structure","ChemCatChem","Chemistry - An Asian Journal","Journal of Physical Chemistry B","Chemical Reviews","Astronomy and Astrophysics","CrystEngComm","Journal of Materials Chemistry A","New Journal of Chemistry","RSC Advances","Combustion Science and Technology","Case Studies in Thermal Engineering"],"ids":[15255,15904,1773,23541,10991,25324,21921,24607,10686,19794,11321,18421,21486,14755,3669,22418,17319,9347,10149,10120,14990,13718,21658,7359,14919,1404,3100,2941,2203],"codes":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/xG3oC19920mmFVqkoVEGKGaMCeoalzyvWxPkVox5_medium.webp","\/storage\/images\/resized\/uIgdLKrr5j2RcUZqeCI5v4KcXsLbz9m8NVJHai5O_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp","\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/7GcDgL5Sa2zewDk4sRy4fs0GznbYZIsSV9wqMs28_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/5YZtvLvkPZuc2JHOaZsjCvGSHFCuC3drUwN3YAc5_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp"],"datasets":[{"label":"","data":[7,4,3,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[14.89,8.51,6.38,4.26,2.13,2.13,2.13,2.13,2.13,2.13,2.13,2.13,2.13,2.13,2.13,2.13,2.13,2.13,2.13,2.13,2.13,2.13,2.13,2.13,2.13,2.13,2.13,2.13,2.13],"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)","Royal Society of Chemistry (RSC)","Wiley","Springer Nature","International Union of Crystallography (IUCr)","Materials Research Society","EDP Sciences","Taylor & Francis","Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii"],"ids":[17,40,123,11,8,730,6898,76,18,9422],"codes":[0,0,0,0,0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/xG3oC19920mmFVqkoVEGKGaMCeoalzyvWxPkVox5_medium.webp","\/storage\/images\/resized\/uIgdLKrr5j2RcUZqeCI5v4KcXsLbz9m8NVJHai5O_medium.webp","\/storage\/images\/resized\/7GcDgL5Sa2zewDk4sRy4fs0GznbYZIsSV9wqMs28_medium.webp","\/storage\/images\/resized\/5YZtvLvkPZuc2JHOaZsjCvGSHFCuC3drUwN3YAc5_medium.webp","\/storage\/images\/resized\/9Mus3KG1Tkd7Bwaurt8H3RwWh0CxRlGoO6ng9UK1_medium.webp"],"datasets":[{"label":"","data":[18,9,7,4,2,1,1,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[38.3,19.15,14.89,8.51,4.26,2.13,2.13,2.13,2.13,2.13],"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":[2009,2010,2011,2012,2013,2014,2015,2016,2017,2018,2019,2020,2021,2022,2023,2024],"ids":[],"codes":[],"imageUrls":[],"datasets":[{"label":"Q4","backgroundColor":"rgb(221,90,78)","data":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0],"percentage":["0","0","0","0","0","0","0","0","0","0","0","0","0","0","0","0"]},{"label":"Q3","backgroundColor":"rgb(251, 163,83)","data":[0,0,0,1,1,0,0,0,0,0,0,0,0,1,0,0],"percentage":["0","0","0","2.13","2.13","0","0","0","0","0","0","0","0","2.13","0","0"]},{"label":"Q2","backgroundColor":"rgb(232, 213, 89)","data":[1,0,3,3,0,2,0,0,2,3,1,2,1,0,0,1],"percentage":["2.13","0","6.38","6.38","0","4.26","0","0","4.26","6.38","2.13","4.26","2.13","0","0","2.13"]},{"label":"Q1","backgroundColor":"rgb(164, 207, 99)","data":[0,1,0,1,0,0,2,1,2,1,2,3,0,2,4,2],"percentage":["0","2.13","0","2.13","0","0","4.26","2.13","4.26","2.13","4.26","6.38","0","4.26","8.51","4.26"]},{"label":"Quartile not defined","backgroundColor":"#E5E7EB","data":[1,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0],"percentage":["2.13","0","0","2.13","0","0","0","2.13","2.13","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":[2009,2010,2011,2012,2013,2014,2015,2016,2017,2018,2019,2020,2021,2022,2023,2024],"ids":[],"codes":[],"imageUrls":[],"datasets":[{"label":"Q4","backgroundColor":"rgb(221,90,78)","data":[0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0],"percentage":["0","0","0","0","0","0","0","0","0","0","0","0","0","2.13","0","0"]},{"label":"Q3","backgroundColor":"rgb(251, 163,83)","data":[0,1,2,2,1,0,0,1,0,0,0,0,0,0,0,1],"percentage":["0","2.13","4.26","4.26","2.13","0","0","2.13","0","0","0","0","0","0","0","2.13"]},{"label":"Q2","backgroundColor":"rgb(232, 213, 89)","data":[1,0,0,3,0,2,0,0,3,4,1,3,1,1,0,0],"percentage":["2.13","0","0","6.38","0","4.26","0","0","6.38","8.51","2.13","6.38","2.13","2.13","0","0"]},{"label":"Q1","backgroundColor":"rgb(164, 207, 99)","data":[0,0,1,0,0,0,2,0,1,0,2,2,0,1,4,2],"percentage":["0","0","2.13","0","0","0","4.26","0","2.13","0","4.26","4.26","0","2.13","8.51","4.26"]},{"label":"Quartile not defined","backgroundColor":"#E5E7EB","data":[1,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0],"percentage":["2.13","0","0","2.13","0","0","0","2.13","2.13","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
Basova T. V., Gritsan N. Theoretical Study of the 5-Aminotetrazole Thermal Decomposition // Journal of Physical Chemistry A. 2009. Vol. 113. No. 15. pp. 3677-3684.
GOST all authors (up to 50)
Copy
Basova T. V., Gritsan N. Theoretical Study of the 5-Aminotetrazole Thermal Decomposition // Journal of Physical Chemistry A. 2009. Vol. 113. No. 15. pp. 3677-3684.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1021/jp900285y
UR - https://doi.org/10.1021/jp900285y
TI - Theoretical Study of the 5-Aminotetrazole Thermal Decomposition
T2 - Journal of Physical Chemistry A
AU - Basova, Tamara V.
AU - Gritsan, N.P
PY - 2009
DA - 2009/03/26 00:00:00
PB - American Chemical Society (ACS)
SP - 3677-3684
IS - 15
VL - 113
SN - 1089-5639
SN - 1520-5215
ER -
Cite this
BibTex
Copy
@article{2009_Basova,
author = {Tamara V. Basova and N.P Gritsan},
title = {Theoretical Study of the 5-Aminotetrazole Thermal Decomposition},
journal = {Journal of Physical Chemistry A},
year = {2009},
volume = {113},
publisher = {American Chemical Society (ACS)},
month = {mar},
url = {https://doi.org/10.1021/jp900285y},
number = {15},
pages = {3677--3684},
doi = {10.1021/jp900285y}
}
Cite this
MLA
Copy
Basova, Tamara V., and N.P Gritsan. “Theoretical Study of the 5-Aminotetrazole Thermal Decomposition.” Journal of Physical Chemistry A, vol. 113, no. 15, Mar. 2009, pp. 3677-3684. https://doi.org/10.1021/jp900285y.