Calculation of the structure, vibrational spectra, and polarizability of boroxine, H sub 3 B sub 3 O sub 3 , a model for boroxol rings in vitreous B sub 2 O sub 3

Journal Article · Thu Mar 08 00:00:00 EST 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100368a004· OSTI ID:6976247

Tossell, J A ^[1]; Lazzeretti, P ^[2]

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1. Univ. of Maryland, College Park (USA)
2. Universita Degli Studi di Modena (Italy)

Boroxine, H{sub 3}B{sub 3}O{sub 3}, is a stable but reactive gas-phase molecule which is also a model for the boroxol, B{sub 3}O{sub 6}{sup 3{minus}}, rings which occur in vitreous B{sub 2}O{sub 3}. We have optimized the geometry of H{sub 3}B{sub 3}O{sub 3} at the RHF/3-21G* level and have calculated its vibrational energies and IR intensities. We have also calculated the polarizability of H{sub 3}B{sub 3}O{sub 3} and its polarizability derivative for the Raman-active A{sub 1}{prime} vibrational mode involving symmetric breathing of the oxygens. Our results for H{sub 3}B{sub 3}O{sub 3} are consistent with a boroxol ring model for v-B{sub 2}O{sub 3}.

• OSTI ID: 6976247
• Journal Information: Journal of Physical Chemistry; (USA), Vol. 94:5; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
BORATES
POLARIZABILITY
STRUCTURAL MODELS
VIBRATIONAL STATES
CALCULATION METHODS
GEOMETRY
INFRARED SPECTRA
MATHEMATICAL MODELS
THEORETICAL DATA
BORON COMPOUNDS
DATA
ELECTRICAL PROPERTIES
ENERGY LEVELS
EXCITED STATES
INFORMATION
MATHEMATICS
NUMERICAL DATA
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
SPECTRA
360602* - Other Materials- Structure & Phase Studies
360603 - Materials- Properties
400201 - Chemical & Physicochemical Properties