Crystallography and Structure-Property Relationships in 2,2'',4,4',4'',6,6',6''-octanitro-1,1':3'',1''-terphenyl (ONT)

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F10%3A39882438" target="_blank" >RIV/00216275:25310/10:39882438 - 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

Crystallography and Structure-Property Relationships in 2,2'',4,4',4'',6,6',6''-octanitro-1,1':3'',1''-terphenyl (ONT)

Original language description

An X-Ray crystallographic study of 2,2'',4,4',4'',6,6',6''-octanitro-1,1':3'',1''-terphenyl has been carried out. The inter-planar angles between benzene rings vary from 84.9° to 89.4°. Nonbinding inter-atomic distances of oxygen atoms inside of all thenitro groups are shorter than those corresponding to the intermolecular contact radii for oxygen. On the basis of the DFT B3LYP/6-31(d,p) method it was found out that the difference between the X-ray structure in solid phase and DFT for gas phase is 98 kJ.mol-1, and the bearer of the highest initiation reactivity in the ONT molecule in solid phase should be the nitro group at 4''-position, in contrast to those at 4'- or 6'-positions that play this role in the isolated molecule. It has been stated that the nitro groups at the reaction centres of ONT molecule are relatively well specified by their 15N NMR chemical shifts.

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

CC - Organic chemistry

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2010

Confidentiality

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

Name of the periodical

Propellants Explosives Pyrotechnics

ISSN

0721-3115

e-ISSN

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Volume of the periodical

35

Issue of the periodical within the volume

2

Country of publishing house

DE - GERMANY

Number of pages

6

Pages from-to

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UT code for WoS article

000281108500010

EID of the result in the Scopus database

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