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

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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.

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Acknowledgments

This research was supported in part by the National Science Foundation through XSEDE resources provided by the XSEDE Science Gateways program.

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Authors and Affiliations

  1. Department of Chemistry and Biochemistry, College of Science, Health and the Liberal Arts, Philadelphia University, School House Lane and 4201 Henry Avenue, Philadelphia, PA, 19144, USA

    Niny Z. Rao & Charles W. Bock

  2. Department of Chemistry, Eckerd College, 4200 54th Avenue South, St. Petersburg, FL, 33711, USA

    Joseph D. Larkin

Authors
  1. Niny Z. Rao
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  2. Joseph D. Larkin
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  3. Charles W. Bock
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Correspondence to Niny Z. Rao.

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Rao, N.Z., Larkin, J.D. & Bock, C.W. A computational investigation of monosubstituted boroxines(RH2B3O3): structure and formation. Struct Chem 26, 1151–1162 (2015). https://doi.org/10.1007/s11224-015-0577-9

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  • DOI: https://doi.org/10.1007/s11224-015-0577-9

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