G2 ab initio calculations of the enthalpy of formation of hydrazoic acid, methyl azide, ethyl azide, methyl amine, and ethyl amine

Authors:
Publisher website
Google Scholar
Abstract
G2 calculations on the title compounds yield total energies, E0=−164.560 33, −203.776 24, −243.004 79, −95.666 91, and −134.894 58 hartrees and ΔHf298=70.4, 71.0, 64.5, −5.9, and −12.4 kcal mol−1, respectively. Agreement with literature values for hydrazoic acid and both amines is good. We discuss the calculation for methyl and ethyl azide in relation to our recent experimental results from hydrogen calorimetry of a group of higher organic azides. While a substantial improvement over the existing literature value, the calculation yields an estimate for ΔHhyd298=−76.9 kcal mol−1, that is, 2.2 kcal mol−1 less exothermic than the lower limit of our estimated experimental uncertainty.

This publication has 10 references indexed in Scilit: