The DOI matches its Crossref record; 47 of the 47 references it cites were found in a registry or an index.
Electronic structure and chemical bonding of B5− and B5 by photoelectron spectroscopy and ab initio calculations
Abstract
The electronic structure and chemical bonding of B5− and B5 were investigated using anion photoelectron spectroscopy and ab initio calculations. Vibrationally resolved photoelectron spectra were obtained for B5− and were compared to theoretical calculations performed at various levels of theory. Extensive searches were carried out for the global minimum of B5−, which was found to have a planar C2v structure with a closed-shell ground state (1A1). Excellent agreement was observed between ab initio detachment energies and the experimental spectra, firmly establishing the ground-state structures for both B5− and B5. The chemical bonding in B5− was investigated and compared to that in Al5−. While both B5− and Al5− have a similar C2v planar structure, their π-bonding orbitals are different. In Al5−, a π-bonding orbital was previously observed to delocalize over only the three central atoms in the C2v ground-state structure, whereas a similar π orbital (1b1) was found to completely delocalize over all five atoms in the C2v B5−. This π bonding in B5− makes it more rigid towards butterfly out-of-plane distortions relative to Al5−.
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All-boron aromatic clusters as potential new inorganic ligands and building blocks in chemistry
Alexandrova, A. N., Boldyrev, A. I., Zhai, H.-J., & Wang, L.-S. (2006) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2006.03.032 · Cited by 712
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Sergeeva, A. P., Popov, I. A., Piazza, Z. A., Li, W.-L., Romanescu, C., Wang, L.-S., & Boldyrev, A. I. (2014) · Accounts of Chemical Research · doi:10.1021/ar400310g · Cited by 608
Self-citationKiran, B., Bulusu, S., Zhai, H.-J., Yoo, S., Zeng, X. C., & Wang, L.-S. (2005) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0408132102 · Cited by 567
Self-citationZhai, H., Alexandrova, A. N., Birch, K. A., Boldyrev, A. I., & Wang, L. (2003) · Angewandte Chemie International Edition · doi:10.1002/anie.200351874 · Cited by 561
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Metadata
- Authors
- Zhai, H.-J., Wang, L.-S., Alexandrova, A. N., & Boldyrev, A. I.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2002-11-01
- Volume
- 117
- Issue
- 17
- Pages
- 7917-7924
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1670529018
- Cited by
- 253
- References
- 47
- FWCI
- 5.37
- Type
- journal article
- Language
- en
- Open access
- closed
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