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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