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


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Article Info

DATE

2015-08

AUTHORS

Niny Z. Rao, Joseph D. Larkin, Charles W. Bock

ABSTRACT

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 + 3H2O. Equilibrium geometries of all the boronic acids and monosubstituted boroxines involved in this article were obtained using second-order Møller–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. More... »

PAGES

1151-1162

References to SciGraph publications

  • 2002-08. Gaussian-3 and related methods for accurate thermochemistry in THEORETICAL CHEMISTRY ACCOUNTS
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    49 schema:description 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 + 3H2O. Equilibrium geometries of all the boronic acids and monosubstituted boroxines involved in this article were obtained using second-order Møller–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.
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