"R\u016F\u017Ei\u010Dka, Ale\u0161" . "Roh\u00E1\u010D, Michal" . . "Zeman, Svatopluk" . "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\u00B0 to 89.4\u00B0. 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 . . "RIV/00216275:25310/10:39882438" . "0721-3115" . . . . "Crystallography and Structure-Property Relationships in 2,2'',4,4',4'',6,6',6''-octanitro-1,1':3'',1''-terphenyl (ONT)" . . "5"^^ . . . . . "25310" . "Friedl, Zden\u011Bk" . "DE - Spolkov\u00E1 republika N\u011Bmecko" . . "Crystallography and Structure-Property Relationships in 2,2'',4,4',4'',6,6',6''-octanitro-1,1':3'',1''-terphenyl (ONT)"@en . "3"^^ . "252458" . "000281108500010" . "Propellants Explosives Pyrotechnics" . . "Z(MSM0021627501)" . . . "reactivity; 15N NMR; initiation; DFT B3LYP/6-31(d,p) method; crystallography; ONT"@en . "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\u00B0 to 89.4\u00B0. 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." . "6"^^ . "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 . "35" . . . "[8B5414518A36]" . "2" . "RIV/00216275:25310/10:39882438!RIV11-MSM-25310___" . "Ly\u010Dka, Anton\u00EDn" . .