HEATS OF FORMATION FOR BORON COMPOUNDS BASED ON QUANTUM CHEMICAL CALCULATIONS

Abstract

We have calculated the heats of formation at 298.15 K of series of boron compounds including H , N , O , F , Cl atoms using the atomization enthalpies analysis based on eleven quantum chemical calculations. The majority of calculated values are in excellent agreement with available experiment values and Gaussian-n methods perform more accurate evaluations than other approaches. As with the existing literature, the following calculations of the heats of formation of borides containing light atoms are recommended as accurate values: ΔfHG2,298 (BH) = 442.731 kJ·mol-1, ΔfHG2,298 (BF3) = -1135.749 kJ·mol-1, the deviations are respectively 0.031 kJ·mol-1 and 0.251 kJ·mol-1. Furthermore, ab initio calculations of heats of formation of chlorinated boron compounds also show good accuracy and comparisons with previous thermodynamics data are made.