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- W4313015607 endingPage "201" @default.
- W4313015607 startingPage "169" @default.
- W4313015607 abstract "The G3(MP2) or G3(MP2)B3 composite correlated molecular orbital theory methods have been used to predict the heats of formation of 28 high energy compounds and their borane adducts. The BN bond energies are also predicted. The heats of formation of BH3NH3, cyclo-(BH2NH2)3, and cyclo-(BH2NH2)3 are updated based on improved heats formation of the boron atom. The G3(MP2) gas phase heats of formation agree reasonably well with the limited amount of reported experimental values for the high energy compounds. The BN dative bond dissociation energies are in general less than that for BH3-NH3 and in some cases are barely bound with respect to bond dissociation on the free energy scale at 298 K. The heats of formation of the liquids are predicted using the calculated boiling points from COSMO-RS and a modification of the Pictet-Trouton rule for the entropy of vaporization which then allows the heat of vaporization to be estimated as the free energy of a phase change is zero. The heat of formation of the solid was estimated by using 5 kcal/mol for the enthalpy of fusion. Even with this simple estimate, the predicted heats of formation of the solids are in reasonable agreement with the known values. The heats of combustion of the solids were calculated and again reasonable agreement with experiment is found for the limited experimental values." @default.
- W4313015607 created "2023-01-05" @default.
- W4313015607 creator A5008615027 @default.
- W4313015607 creator A5089126712 @default.
- W4313015607 date "2022-01-01" @default.
- W4313015607 modified "2023-10-18" @default.
- W4313015607 title "Thermodynamic properties of high energy amine borane adducts" @default.
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