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Statements

Subject Item
n2:RIV%2F00216275%3A25310%2F10%3A39882438%21RIV11-MSM-25310___
rdf:type
skos:Concept n9:Vysledek
dcterms: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 the nitro 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. 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 the nitro 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.
dcterms:title
Crystallography and Structure-Property Relationships in 2,2'',4,4',4'',6,6',6''-octanitro-1,1':3'',1''-terphenyl (ONT) Crystallography and Structure-Property Relationships in 2,2'',4,4',4'',6,6',6''-octanitro-1,1':3'',1''-terphenyl (ONT)
skos:prefLabel
Crystallography and Structure-Property Relationships in 2,2'',4,4',4'',6,6',6''-octanitro-1,1':3'',1''-terphenyl (ONT) Crystallography and Structure-Property Relationships in 2,2'',4,4',4'',6,6',6''-octanitro-1,1':3'',1''-terphenyl (ONT)
skos:notation
RIV/00216275:25310/10:39882438!RIV11-MSM-25310___
n3:aktivita
n14:Z
n3:aktivity
Z(MSM0021627501)
n3:cisloPeriodika
2
n3:dodaniDat
n10:2011
n3:domaciTvurceVysledku
n8:3859908 n8:4046145 n8:5107962
n3:druhVysledku
n11:J
n3:duvernostUdaju
n13:S
n3:entitaPredkladatele
n16:predkladatel
n3:idSjednocenehoVysledku
252458
n3:idVysledku
RIV/00216275:25310/10:39882438
n3:jazykVysledku
n17:eng
n3:klicovaSlova
reactivity; 15N NMR; initiation; DFT B3LYP/6-31(d,p) method; crystallography; ONT
n3:klicoveSlovo
n6:reactivity n6:DFT%20B3LYP%2F6-31%28d n6:initiation n6:ONT n6:15N%20NMR n6:p%29%20method n6:crystallography
n3:kodStatuVydavatele
DE - Spolková republika Německo
n3:kontrolniKodProRIV
[8B5414518A36]
n3:nazevZdroje
Propellants Explosives Pyrotechnics
n3:obor
n18:CC
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
5
n3:rokUplatneniVysledku
n10:2010
n3:svazekPeriodika
35
n3:tvurceVysledku
Růžička, Aleš Roháč, Michal Zeman, Svatopluk Friedl, Zdeněk Lyčka, Antonín
n3:wos
000281108500010
n3:zamer
n15:MSM0021627501
s:issn
0721-3115
s:numberOfPages
6
n12:organizacniJednotka
25310