About: A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part I. Relationships with heats of fusion

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Description	The values of bond dissociation energies, BDE, of the weakest N?N bonds and total energies, Etotal, of molecules have been calculated for 14 cyclic nitramines by means of the UB3LYP/6-31G* and UB3LYP/6-31+G* // PM3 methods. The relationships found between the BDE values and values of heat of fusion, Hm,tr, of these nitramines are not unambiguous. More unambiguous and logical relationships result from comparison of the BDE/Etotal ratio and the Hm,tr values. The dependences found appear suitable for prediction of the Hm,tr values for cis-1,3,4,6-tetranitrooctahydroimidazo[4,5-d]imidazole (31.89 kJ mol?1), 4,8,10,12-tetranitro-2,6-dioxa-4,8,10,12-tetraazaisowurtzitane (41.73 kJ mol?1), and 4,6,10,12-tetranitro-2,8-dioxa-4,6,10,12-tetraazaisowurtzitane (41.67 kJ mol?1); the predicted values of Hm,tr are within the expected limits and can represent a stabilizing effect of crystal lattice in decomposition reactions of the studied compounds in their molecular crystals. The values of bond dissociation energies, BDE, of the weakest N?N bonds and total energies, Etotal, of molecules have been calculated for 14 cyclic nitramines by means of the UB3LYP/6-31G* and UB3LYP/6-31+G* // PM3 methods. The relationships found between the BDE values and values of heat of fusion, Hm,tr, of these nitramines are not unambiguous. More unambiguous and logical relationships result from comparison of the BDE/Etotal ratio and the Hm,tr values. The dependences found appear suitable for prediction of the Hm,tr values for cis-1,3,4,6-tetranitrooctahydroimidazo[4,5-d]imidazole (31.89 kJ mol?1), 4,8,10,12-tetranitro-2,6-dioxa-4,8,10,12-tetraazaisowurtzitane (41.73 kJ mol?1), and 4,6,10,12-tetranitro-2,8-dioxa-4,6,10,12-tetraazaisowurtzitane (41.67 kJ mol?1); the predicted values of Hm,tr are within the expected limits and can represent a stabilizing effect of crystal lattice in decomposition reactions of the studied compounds in their molecular crystals. (en)
Title	A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part I. Relationships with heats of fusion A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part I. Relationships with heats of fusion (en)
skos:prefLabel	A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part I. Relationships with heats of fusion A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part I. Relationships with heats of fusion (en)
skos:notation	RIV/00216275:25310/09:00008583!RIV10-MSM-25310___
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM0021627501)
http://linked.open...iv/cisloPeriodika	3
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Zeman, Svatopluk
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	301429
http://linked.open...ai/riv/idVysledku	RIV/00216275:25310/09:00008583
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	bond dissociation energy; cyclic nitramines; heat of fusion; N-N bond (en)
http://linked.open.../riv/klicoveSlovo	heat of fusion N-N bond bond dissociation energy cyclic nitramines
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[F59FBE408FDE]
http://linked.open...i/riv/nazevZdroje	Journal of Energetic Materials
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	27
http://linked.open...iv/tvurceVysledku	Zeman, Svatopluk Atalar, Taner
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	0737-0652
number of pages	14 (xsd:int)
http://localhost/t...ganizacniJednotka	25310

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