Multistep Thermolysis Mechanisms of Azido-s-triazine Derivatives and Kinetic Compensation Effects for the Rate-Limiting Processes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F15%3A39900177" target="_blank" >RIV/00216275:25310/15:39900177 - isvavai.cz</a>

Výsledek na webu

<a href="http://pubs.acs.org/doi/full/10.1021/acs.jpcc.5b01607" target="_blank" >http://pubs.acs.org/doi/full/10.1021/acs.jpcc.5b01607</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.5b01607" target="_blank" >10.1021/acs.jpcc.5b01607</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Multistep Thermolysis Mechanisms of Azido-s-triazine Derivatives and Kinetic Compensation Effects for the Rate-Limiting Processes

Popis výsledku v původním jazyce

The decompositon kinetics and mechanisms of 2-amino-4,6,-diazido-s-triazine and its derivatives were studied using TG techniques and quantum chemical calculations. The kinetic compensation effect for their rate-limiting steps is found. The decompositionof 4,6-diazido-2-amino-1,3,5-triazine (DAAT) does not follow any ideal model due to strong interaction of overlapped reactions. All four decompn. steps of DANT as well as the first step of 4,4',6,6'-tetra(azido)hydrazo-1,3,5-triazine (TAHT) follow the same A2 model. The first two steps of TANDAzT decomposition are controlled by a phase boundary controlled mechanism, while the third and fourth steps roughly follow a two-dimensional diffusion model. The first step of DANT decomposition is featured by scission of a NH-NO2 bond via HONO elimination, which is very similar to nitramine decomposition. Decomposition of DAAT and DANT is featured by azido group scission, and the latter is greatly affected by elimination of HONO. As a comparison,

Název v anglickém jazyce

Multistep Thermolysis Mechanisms of Azido-s-triazine Derivatives and Kinetic Compensation Effects for the Rate-Limiting Processes

Popis výsledku anglicky

The decompositon kinetics and mechanisms of 2-amino-4,6,-diazido-s-triazine and its derivatives were studied using TG techniques and quantum chemical calculations. The kinetic compensation effect for their rate-limiting steps is found. The decompositionof 4,6-diazido-2-amino-1,3,5-triazine (DAAT) does not follow any ideal model due to strong interaction of overlapped reactions. All four decompn. steps of DANT as well as the first step of 4,4',6,6'-tetra(azido)hydrazo-1,3,5-triazine (TAHT) follow the same A2 model. The first two steps of TANDAzT decomposition are controlled by a phase boundary controlled mechanism, while the third and fourth steps roughly follow a two-dimensional diffusion model. The first step of DANT decomposition is featured by scission of a NH-NO2 bond via HONO elimination, which is very similar to nitramine decomposition. Decomposition of DAAT and DANT is featured by azido group scission, and the latter is greatly affected by elimination of HONO. As a comparison,

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/VG20102014032" target="_blank" >VG20102014032: Výzkum detekce improvizovaných výbušin psy</a><br>

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2015

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

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Svazek periodika

119

Číslo periodika v rámci svazku

27

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

14861-14872

Kód UT WoS článku

000357964900006

EID výsledku v databázi Scopus

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