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

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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. (en)
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) (en)
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) (en)
skos:notation	RIV/00216275:25310/10:39882438!RIV11-MSM-25310___
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM0021627501)
http://linked.open...iv/cisloPeriodika	2
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Zeman, Svatopluk Růžička, Aleš Roháč, Michal
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Pardubice / Fakulta chemicko-technologická
http://linked.open...dnocenehoVysledku	252458
http://linked.open...ai/riv/idVysledku	RIV/00216275:25310/10:39882438
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	reactivity; 15N NMR; initiation; DFT B3LYP/6-31(d,p) method; crystallography; ONT (en)
http://linked.open.../riv/klicoveSlovo	15N NMR initiation reactivity crystallography DFT B3LYP/6-31(d ONT p) method
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[8B5414518A36]
http://linked.open...i/riv/nazevZdroje	Propellants Explosives Pyrotechnics
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	35
http://linked.open...iv/tvurceVysledku	Friedl, Zdeněk Růžička, Aleš Zeman, Svatopluk Lyčka, Antonín Roháč, Michal
http://linked.open...ain/vavai/riv/wos	000281108500010
http://linked.open...n/vavai/riv/zamer	Aimed preparation of special compounds and materials and investigation of their physical and chemical properties and supramolecular structures
issn	0721-3115
number of pages	6 (xsd:int)
http://localhost/t...ganizacniJednotka	25310
is http://linked.open...avai/riv/vysledek of	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) Crystallography and Structure-Property Relationships in 2,2'',4,4',4'',6,6',6''-octanitro-1,1':3'',1''-terphenyl (ONT)

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