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Cited by 15Boron Compounds in ChemistryBoron and Carbon Nanomaterials ResearchSynthesis and characterization of novel inorganic/organometallic compounds

Structural and Bonding Trends among the B 7 C 1 1- ,B 6 C 2 , and B 5 C 3 1+

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Sung Soo Park·2005·Bulletin of the Korean Chemical Society
DOI 10.5012/bkcs.2005.26.1.063
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Abstract

Equilibrium geometries, electronic structures, and energies of borocarbon clusters (binary compounds of carbon and boron), an unexplored class of molecules with highly unusual characteristics and potential for further development, have been investigated by means of B3LYP/6-311+G $^*$ density functional theory computations. A large number of B $_7$ C ${_1}^{1-}$ , B $_6C_2$ , and B $_5C_{3}\,^{1+}$ clusters with planar and non-planar monocyclic and polycyclic rings, as well as cage structures, have been systematically studied. Unexpectedly, planar forms are predicted not only to be the most stable structures, but also, in many cases, to have unprecedented planar heptacoordinate boron (p-heptaB) and planar heptacoordinate carbon (p-heptaC) arrangements. All these pheptaB and p-heptaC have 6π electrons and are aromatic according to the nucleus independent chemical shift (NICS). This novel bonding pattern is analyzed in terms of natural bond orbital (NBO) analysis. For virtually all possible B $_7$ C ${_1}^{1-}$ , B $_6C_2$ , and B $_5C_{3}\,^{1+}$ combinations, the p-heptaB arrangements are the more stable than other type structures.

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Authors
Park, S. S.
Affiliations
Jackson State University (US)
Corresponding author
Sung Soo Park
ORCID
Sung Soo Park
Venue
Bulletin of the Korean Chemical Society
Publisher
Korean Chemical Society
Published
2005-01-20
Volume
26
Issue
1
Pages
63-71
ISSN
0253-2964 (ISSN-L)
DOI
10.5012/bkcs.2005.26.1.063
OpenAlex
W912000871
Cited by
15
References
58
Citations by year
2025: 1 · 2022: 1 · 2021: 1 · 2018: 1 · 2015: 2 · 2013: 1 · 2012: 2
FWCI
0.51
Type
journal article
Language
en
Open access
Locations
Bulletin of the Korean Chemical Society (publishedVersion)
Topics
  • Health Sciences › Medicine › Radiology, Nuclear Medicine and Imaging › Boron Compounds in Chemistry
  • Physical Sciences › Materials Science › Materials Chemistry › Boron and Carbon Nanomaterials Research
  • Physical Sciences › Chemistry › Inorganic Chemistry › Synthesis and characterization of novel inorganic/organometallic compounds
Keywords
aromaticity, NICS, natural bond orbital analysis, cluster geometry, bonding patterns, cage structure

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