DOI: 10.1063/1.464299. Boron oxides: <i>Ab initio</i> studies with natural bond orbital analysis

Boron oxides: Ab initio studies with natural bond orbital analysis

10.1063/1.464299

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We employ ab initio theory and natural bond orbital (NBO) analysis to describe the structure, energetics, vibrational properties, and bonding in small boron oxides, BmOn, supplementing recent studies on isovalent aluminum oxide clusters, Al2On, in order to extend the overview of bonding tendencies in group IIIA metal oxides. The comparison of analogous boron and aluminum species reveals many surprising differences, such as the V-shaped (M=B) vs linear (M=Al) geometry of M2O3, the altered tendency toward cyclic structures (higher for M2O2 with M=Al, for M3O3 with M=B), and the diminished role of electron correlation in the boron congeners. Correlation effects are examined by a recently introduced selective, localized multiconfigurational approach. Differences in bonding patterns are traced to basic hybridization and electronegativity shifts (reduced ionic character of B–O vs Al–O bond). Detailed comparisons with recent experimental BmOn data (including isotopomer ir shifts) provide additional support for theoretical assignments in corresponding aluminum species, where significant disagreements between theory and experiment persist.

Bibliography

Nemukhin, A. V., & Weinhold, F. (1993). Boron oxides: Ab initio studies with natural bond orbital analysis. The Journal of Chemical Physics, 98(2), 1329â1335.

Authors 2

A. V. Nemukhin (first)
F. Weinhold (additional)

References 19 Referenced 39

{'key': '2023072706151507500_r1'}
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{'key': '2023072706151507500_r4'}
{'key': '2023072706151507500_r5'}
{'key': '2023072706151507500_r6'}
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{'key': '2023072706151507500_r8'}
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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:22 a.m.)
Deposited	2 years ago (July 27, 2023, 2:23 a.m.)
Indexed	4 weeks ago (July 24, 2025, 7:12 a.m.)
Issued	32 years, 7 months ago (Jan. 15, 1993)
Published	32 years, 7 months ago (Jan. 15, 1993)
Published Print	32 years, 7 months ago (Jan. 15, 1993)

Funders 0

None

BibTeX

@article{Nemukhin_1993, title={Boron oxides: Ab initio studies with natural bond orbital analysis}, volume={98}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.464299}, DOI={10.1063/1.464299}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Nemukhin, A. V. and Weinhold, F.}, year={1993}, month=jan, pages={1329–1335} }

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