Thermochemistry of Organic Nitro Compounds and Strength of Bonds in Nitro Alkanes
The linear equation ∆cH° = i± f (N -g), in which i and f are the factors of correlation, describing interdependence between then heat of combustion organic compounds and their number (N) valence electrons except for a number of lone electron pairs (g) heteroatoms in them, it has been applied besides to the most thermochemical parameter for mono-, di-and trinitroalkanes, arenes and alkylated nitramines. It has appeared, that the given equation also is good applicable to calculation of the heats of formation, vaporization and atomization of nitro compounds in condensed and gas phases. Twenty six similar equations for calculation of thermochemical characteristics of substances with NO₂ groups have been deducedon the basis of the analysis known in literary thermochemical parameters for 53 organic nitro compounds. The estimation of value coefficients f in these equations for calculation of the heats of combustion, formation in condensed and gaseous phases, vaporization, sublimation and atomization mononitro alkanes, various nitramines, dinitro alkanes and arenes, trinitro alkanes and arenes is made. The magnitudes of the strength for C-H, C-C, C-N, N-O bonds were calculated for gaseous nitro alkanes with the use of computer program Microsoft-Excel-function «Search of the decision by a method of the interfaced gradients» in a first time.
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