Boroxine, H3B303, is a stable but reactive gas-phase molecule which is also a model for the boroxol, B3063-, rings whichoccur in vitreous BzO3. We have optimized the geometry of H3B303 at the RHF/3-21G* level and have calculated its vibrationalenergies and IR intensities. We have also calculated the polarizability of H3B303 and its polarizability derivative for theRaman-active AI’ vibrational mode involving symmetric breathing of the oxygens. Our results for H3B303 are consistentwith a boroxol ring model for v-B203.
Calculation of the structure,vibrational spectra, and polarizability of boroxine, H_3B_3O_3, a model for boroxol rings in vitreous B_2O_3 / Ja, Tossell; Lazzeretti, Paolo. - In: THE JOURNAL OF PHYSICAL CHEMISTRY. - ISSN 0022-3654. - STAMPA. - 94:(1990), pp. 1723-1724.
Calculation of the structure,vibrational spectra, and polarizability of boroxine, H_3B_3O_3, a model for boroxol rings in vitreous B_2O_3
LAZZERETTI, Paolo
1990
Abstract
Boroxine, H3B303, is a stable but reactive gas-phase molecule which is also a model for the boroxol, B3063-, rings whichoccur in vitreous BzO3. We have optimized the geometry of H3B303 at the RHF/3-21G* level and have calculated its vibrationalenergies and IR intensities. We have also calculated the polarizability of H3B303 and its polarizability derivative for theRaman-active AI’ vibrational mode involving symmetric breathing of the oxygens. Our results for H3B303 are consistentwith a boroxol ring model for v-B203.
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