An extensive theoretical study on the thermochemistry of aromatic compounds: from electronic structure to group additivity values

Abstract

An extensive and reliable database of the thermodynamic properties of C6–C12 aromatic molecules is constructed by using quantum chemistry calculations.

Computational thermochemistry: extension of Benson group additivity approach to organoboron compounds and reliable predictions of their thermochemical properties

“…In some instances, such as with organosilicon compounds, 31 inconsistencies in the reference data have completely prevented the determination of an internally consistent set of group contributions by experimental means. As shown by us 32,33 and by others, [103][104][105][106][107] a simple fix to the problem is offered by theoretical approaches and high-level composite methods in particular. In the following, we pursue this avenue and determine Benson group contributions for boron using the high-level W1X-1 data in Table 1.…”