A computational investigation of monosubstituted boroxines(RH2B3O3): structure and formation

作者：Rao Niny Z^*; Larkin Joseph D; Bock Charles W

来源：Structural Chemistry, 2015, 26(4): 1151-1162.

DOI：10.1007/s11224-015-0577-9

• Monosubstituted boroxines
• Boronic acids
• Second-order
• Moller-Plesset perturbation theory (MP2)
• G3 level of theory

Boroxines have emerged as an important class of compounds with diverse applications in many fields. However, there are limited experimental and/or computational structural and thermal data available for these compounds or for their corresponding boronic acids. In this investigation, we report structural parameters for a variety of aliphatic monosubstituted boroxines (RH2B3O3) and their enthalpies of formation via the dehydration reactions from the boronic acids (R-B(OH)2), i.e., R B(OH)(2) + 2H-B(OH)(2) -> RH2B3O3 + 3H(2)O. Equilibrium geometries of all the boronic acids and monosubstituted boroxines involved in this article were obtained using second-order Moller-Plesset perturbation theory with the Dunning Woon aug-cc-pVDZ and aug-cc-pVTZ basis sets; heats of formation were calculated at the G3 level of theory. The specific substituents, R, include all the second- and third-period hydrides, as well as a selection of electron-donating/electron-withdrawing groups.

• 出版日期2015-8