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

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

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

CEP obor

CC - Organická chemie

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2010

Kód důvěrnosti údajů

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

Název periodika

Propellants Explosives Pyrotechnics

ISSN

0721-3115

e-ISSN

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Svazek periodika

35

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

6

Strana od-do

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Kód UT WoS článku

000281108500010

EID výsledku v databázi Scopus

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