Comparison with molecular surface electrostatic potentials and thermal reactivity of nitramines

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F15%3A39900189" target="_blank" >RIV/00216275:25310/15:39900189 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Comparison with molecular surface electrostatic potentials and thermal reactivity of nitramines

Original language description

Molecular surface electrostatic potentials VS(r) (ESP) of seventeen nitramines have been calculated. As a criterion of the imbalance between the maximum positive, VS,max and minimum negative, VS,min, values of molecular surface electrostatic potentials their sum was derived and used as a new simple characteristic for ESPs - VS,?. These VS,? values have close relationships with the Arrhenius parameters, activation energy Ea and preexponent log A, of thermal decomposition of the nitramines studied. The correlation between the VS,? values and heats of fusion of the nitramines studied is described. These findings suggested analyzing the physico-chemical behavior of the nitramine crystals during this decomposition; in this connection an investigation was carried out using isothermal thermogravimetry and scanning electron microscopy of thermally exposed crystals of cis-1,3,4,6-tetranitrooctahydroimidazo-[4,5-d]imidazole (sintering of its crystal surfaces), of beta-1,3,5,7-tetranitro-1,3,5,7-

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

S - Specificky vyzkum na vysokych skolach

Publication year

2015

Confidentiality

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

Name of the periodical

HanNeng CaiLiao (Chinese Journal of Energetic Materials)

ISSN

1006-9941

e-ISSN

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Volume of the periodical

23

Issue of the periodical within the volume

12

Country of publishing house

CN - CHINA

Number of pages

7

Pages from-to

1155-1161

UT code for WoS article

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EID of the result in the Scopus database

2-s2.0-84951731192