The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
Structure and Bonding in B6- and B6: Planarity and Antiaromaticity
Abstract
The electronic structure and chemical bonding of B 6 - and B 6 were investigated using anion photoelectron spectroscopy and ab initio calculation. Vibrationally resolved photoelectron spectra were obtained for B 6 - and were compared to calculations performed at various levels of theory. Extensive searches were carried out for the global minimum of B 6 -, which was found to have a planar D 2 h structure with a doublet ground state ( 2 B 2g ). Good agreement was observed between ab initio detachment energies and the experimental spectra, establishing that the ground-state structure of B 6 - is planar, in contrast to the three-dimensional structures for the valence-isoelectronic Al 6 - and Al 6 species. The chemical bonding in B 6 - was interpreted in terms of linear combinations of molecular orbitals of two B 3 - fragments. The antiaromatic nature of chemical bonding was established for B 6 - and B 6 2-, based on the analysis of orbital contributions to overall paratropic ring currents.
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Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
Krishnan, R., Binkley, J. S., Seeger, R., & Pople, J. A. (1980) · The Journal of Chemical Physics · doi:10.1063/1.438955 · Cited by 17,772
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Steiner, E., & Fowler, P. W. (2001) · The Journal of Physical Chemistry A · doi:10.1021/jp011955m · Cited by 459
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Cited by
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
Self-citationUnderstanding Boron through Size-Selected Clusters: Structure, Chemical Bonding, and Fluxionality
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-citationAll-Metal Aromaticity and Antiaromaticity
Boldyrev, A. I., & Wang, L.-S. (2005) · Chemical Reviews · doi:10.1021/cr030091t · Cited by 608
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
Self-citationA concentric planar doubly π-aromatic B19− cluster
Huang, W., Sergeeva, A. P., Zhai, H.-J., Averkiev, B. B., Wang, L.-S., & Boldyrev, A. I. (2010) · Nature Chemistry · doi:10.1038/nchem.534 · Cited by 532
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Metadata
- Authors
- Alexandrova, A. N., Boldyrev, A. I., Zhai, H.-J., Wang, L.-S., Steiner, E., & Fowler, P. W.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2003-02-08
- Volume
- 107
- Issue
- 9
- Pages
- 1359-1369
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W1496063696
- Cited by
- 221
- References
- 4
- FWCI
- 9.31
- Type
- journal article
- Language
- en
- Open access
- closed
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