Boron rings containing planar octacoordinate iron and cobalt

Qunyan Wu; Yupeng Tang; Xiuhui Zhang

doi:10.1007/s11426-009-0049-4

Boron rings containing planar octacoordinate iron and cobalt

Qunyan Wu, Yupeng Tang, Xiuhui Zhang^*

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

Beijing Institute of Technology

Research output: Contribution to journal › Article › peer-review

10 Citations (Scopus)

Abstract

The boron rings containing planar octacoordinate transition metals, D _8h FeB₈ ^2-, CoB₈ ^- and CoB₈ ³⁺, C _2v FeB₈, D _2h CoB₈ ⁺ and CoB₈, are optimized with all real vibrational frequencies at the B3LYP/6-311+G*level of the theory. The D _8h FeB₈ ^2- and CoB₈ ^- isomers are global minima, while D _8h CoB₈ ³⁺ is only local minimum. The electronic structure character of these systems is revealed by natural bond orbital (NBO) analysis, showing that the boron rings containing planar octacoordinate transition metals have stability and aromaticity with six π electrons. The aromaticity is confirmed by nucleus independent chemical shifts (NICS) calculations.

Original language	English
Pages (from-to)	288-294
Number of pages	7
Journal	Science in China, Series B: Chemistry
Volume	52
Issue number	3
DOIs	https://doi.org/10.1007/s11426-009-0049-4
Publication status	Published - Mar 2009

Keywords

Aromatic properties
B3LYP/6-311+G
Planar octacoordinate cobalt
Planar octacoordinate iron

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10.1007/s11426-009-0049-4

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abstract = "The boron rings containing planar octacoordinate transition metals, D 8h FeB8 2-, CoB8 - and CoB8 3+, C 2v FeB8, D 2h CoB8 + and CoB8, are optimized with all real vibrational frequencies at the B3LYP/6-311+G*level of the theory. The D 8h FeB8 2- and CoB8 - isomers are global minima, while D 8h CoB8 3+ is only local minimum. The electronic structure character of these systems is revealed by natural bond orbital (NBO) analysis, showing that the boron rings containing planar octacoordinate transition metals have stability and aromaticity with six π electrons. The aromaticity is confirmed by nucleus independent chemical shifts (NICS) calculations.",

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AU - Wu, Qunyan

AU - Tang, Yupeng

AU - Zhang, Xiuhui

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AB - The boron rings containing planar octacoordinate transition metals, D 8h FeB8 2-, CoB8 - and CoB8 3+, C 2v FeB8, D 2h CoB8 + and CoB8, are optimized with all real vibrational frequencies at the B3LYP/6-311+G*level of the theory. The D 8h FeB8 2- and CoB8 - isomers are global minima, while D 8h CoB8 3+ is only local minimum. The electronic structure character of these systems is revealed by natural bond orbital (NBO) analysis, showing that the boron rings containing planar octacoordinate transition metals have stability and aromaticity with six π electrons. The aromaticity is confirmed by nucleus independent chemical shifts (NICS) calculations.

KW - Aromatic properties

KW - B3LYP/6-311+G

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KW - Planar octacoordinate iron

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JO - Science in China, Series B: Chemistry

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Boron rings containing planar octacoordinate iron and cobalt

Abstract

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