Thermochemical properties of 4-N,N-dialkylamino-7-nitrobenzofurazan derivatives (alkyl=methyl, ethyl)

•Combustion of 4-N,N-dialkylamino-7-nitrobenzofurazan by static bomb calorimetry.•Enthalpies of sublimation of 4-N,N-dialkylamino-7-nitrobenzofurazan.•Gaseous enthalpies of formation of 4-N,N-dialkylamino-7-nitrobenzofurazan.•Comparison between experimental and calculated (G3(MP2)//B3LYP approach) e...

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Bibliographic Details
Published in:	The Journal of chemical thermodynamics Vol. 73; pp. 62 - 68
Main Authors:	Santos, Ana Filipa L.O.M., Silva, Ana L.R., Santiago, Otília D.F., Gonçalves, Jorge M., Pandey, Siddharth, Acree, W.E., Ribeiro da Silva, Maria D.M.C.
Format:	Journal Article
Language:	English
Published:	Elsevier Ltd 01-06-2014
Subjects:	4-N,N-Diethylamino-7-nitrobenzofurazan 4-N,N-Dimethylamino-7-nitrobenzofurazan Combustion Combustion calorimetry Derivatives Enthalpy Enthalpy of combustion Enthalpy of formation Enthalpy of sublimation G3(MP2)//B3LYP calculations Knudsen effusion Mathematical analysis Sublimation Thermochemical properties Enthalpy of sublimation Knudsen effusion Enthalpy of formation 4-N,N-Diethylamino-7-nitrobenzofurazan Combustion calorimetry 4-N,N-Dimethylamino-7-nitrobenzofurazan Enthalpy of combustion G3(MP2)//B3LYP calculations
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Summary:	•Combustion of 4-N,N-dialkylamino-7-nitrobenzofurazan by static bomb calorimetry.•Enthalpies of sublimation of 4-N,N-dialkylamino-7-nitrobenzofurazan.•Gaseous enthalpies of formation of 4-N,N-dialkylamino-7-nitrobenzofurazan.•Comparison between experimental and calculated (G3(MP2)//B3LYP approach) enthalpies of formation, in the gaseous phase. The standard (p°=0.1MPa) molar enthalpies of formation, at T=298.15K, in the gaseous phase, for two nitrobenzofurazan derivatives, 4-N,N-dimethylamino-7-nitrobenzofurazan (DMANBF) and 4-N,N-diethylamino-7-nitrobenzofurazan (DEANBF), were derived from their enthalpies of combustion and sublimation, obtained by static bomb calorimetry and by the Knudsen effusion technique, respectively. The results are compared with the corresponding data calculated by the G3(MP2)//B3LYP approach. Computationally, the molecular structures of both compounds were established and the geometrical parameters were determined at the B3LYP/6-31G(d) level of theory.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	0021-9614 1096-3626
DOI:	10.1016/j.jct.2013.09.004