A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part I. Relationships with heats of fusion

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F09%3A00008583" target="_blank" >RIV/00216275:25310/09:00008583 - isvavai.cz</a>

Result on the web

—

DOI - Digital Object Identifier

—

Result language

angličtina

Original language name

A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part I. Relationships with heats of fusion

Original language description

The values of bond dissociation energies, BDE, of the weakest N?N bonds and total energies, Etotal, of molecules have been calculated for 14 cyclic nitramines by means of the UB3LYP/6-31G* and UB3LYP/6-31+G* // PM3 methods. The relationships found between the BDE values and values of heat of fusion, Hm,tr, of these nitramines are not unambiguous. More unambiguous and logical relationships result from comparison of the BDE/Etotal ratio and the Hm,tr values. The dependences found appear suitable for prediction of the Hm,tr values for cis-1,3,4,6-tetranitrooctahydroimidazo[4,5-d]imidazole (31.89 kJ mol?1), 4,8,10,12-tetranitro-2,6-dioxa-4,8,10,12-tetraazaisowurtzitane (41.73 kJ mol?1), and 4,6,10,12-tetranitro-2,8-dioxa-4,6,10,12-tetraazaisowurtzitane (41.67 kJ mol?1); the predicted values of Hm,tr are within the expected limits and can represent a stabilizing effect of crystal lattice in decomposition reactions of the studied compounds in their molecular crystals.

Czech name

—

Czech description

—

Type

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

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

—

Project

—

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2009

Confidentiality

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

Name of the periodical

Journal of Energetic Materials

ISSN

0737-0652

e-ISSN

—

Volume of the periodical

27

Issue of the periodical within the volume

3

Country of publishing house

US - UNITED STATES

Number of pages

14

Pages from-to

—

UT code for WoS article

—

EID of the result in the Scopus database

—