Cyclic Boron Clusters Enclosing Planar Hypercoordinate Cobalt, Iron, and Nickel
Publication type: Journal Article
Publication date: 2008-10-29
scimago Q1
wos Q1
SJR: 0.958
CiteScore: 7.4
Impact factor: 4.7
ISSN: 00201669, 1520510X
PubMed ID:
18959380
Inorganic Chemistry
Physical and Theoretical Chemistry
Abstract
Planar cyclic boron clusters with cobalt, iron, and nickel atoms at their centerssinglet D(8h) CoB(8)(-), D(9h) FeB(9)(-), CoB(9), and NiB(9)(+)are computed to be stable minima at the BP86/TZVPP DFT level. Stochastic searches of the singlet and triplet potential energy surfaces show the planar hypercoordinate D(8h) CoB(8)(-) (1) and D(9h) FeB(9)(-) (2) singlet isomers to be the global minima. Their double aromatic character with 6 pi and 10 radial electrons is documented by detailed NICS(zz) grid and CMO-NICS(zz) analyses at PW91/TZVPP. These results encourage gas phase investigations of these two exotic anions. Although isoelectronic with D(9h) FeB(9)(-) (2), CoB(9) and NiB(9)(+) prefer nonplanar structures, triplet 3-aT for the former and singlet 4-a for the latter.
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GOST
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Ito K. et al. Cyclic Boron Clusters Enclosing Planar Hypercoordinate Cobalt, Iron, and Nickel // Inorganic Chemistry. 2008. Vol. 47. No. 23. pp. 10906-10910.
GOST all authors (up to 50)
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Ito K., Pu Z., LI Q., Schleyer P. V. R. Cyclic Boron Clusters Enclosing Planar Hypercoordinate Cobalt, Iron, and Nickel // Inorganic Chemistry. 2008. Vol. 47. No. 23. pp. 10906-10910.
Cite this
RIS
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TY - JOUR
DO - 10.1021/ic800993b
UR - https://doi.org/10.1021/ic800993b
TI - Cyclic Boron Clusters Enclosing Planar Hypercoordinate Cobalt, Iron, and Nickel
T2 - Inorganic Chemistry
AU - Ito, Keigo
AU - Pu, Zhifeng
AU - LI, QIAN-SHU
AU - Schleyer, Paul von Ragué
PY - 2008
DA - 2008/10/29
PB - American Chemical Society (ACS)
SP - 10906-10910
IS - 23
VL - 47
PMID - 18959380
SN - 0020-1669
SN - 1520-510X
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2008_Ito,
author = {Keigo Ito and Zhifeng Pu and QIAN-SHU LI and Paul von Ragué Schleyer},
title = {Cyclic Boron Clusters Enclosing Planar Hypercoordinate Cobalt, Iron, and Nickel},
journal = {Inorganic Chemistry},
year = {2008},
volume = {47},
publisher = {American Chemical Society (ACS)},
month = {oct},
url = {https://doi.org/10.1021/ic800993b},
number = {23},
pages = {10906--10910},
doi = {10.1021/ic800993b}
}
Cite this
MLA
Copy
Ito, Keigo, et al. “Cyclic Boron Clusters Enclosing Planar Hypercoordinate Cobalt, Iron, and Nickel.” Inorganic Chemistry, vol. 47, no. 23, Oct. 2008, pp. 10906-10910. https://doi.org/10.1021/ic800993b.