Wei Wang, Jie Wang, Chu Gong, Chaonan Mu, Dongmei Zhang, Xinxing Zhang. Designer Mg?Mg and Zn?Zn Single Bonds Facilitated by Double Aromaticity in the M2B7- (M=Mg, Zn) Clusters†[J]. Chinese Journal of Chemical Physics, 2020, 33(5): 578
- Chinese Journal of Chemical Physics
- Vol. 33, Issue 5, 578 (2020)
Fig. 1. Correlation diagram for the valence molecular orbitals showing the bond orders of (a) M\begin{document}$ _2 $\end{document} \begin{document}$ _2 $\end{document} \begin{document}$ ^{2+} $\end{document}
Fig. 2. Six lowest isomers and their relative energies of the Mg\begin{document}$ _2 $\end{document} \begin{document}$ _7 $\end{document} \begin{document}$ ^- $\end{document}
Fig. 3. AdNDP analyses of the chemical bonding in the GM of the Mg\begin{document}$ _2 $\end{document} \begin{document}$ _7 $\end{document} \begin{document}$ ^- $\end{document}
Fig. 4. Six lowest isomers and their relative energies of the Zn\begin{document}$ _2 $\end{document} \begin{document}$ _7 $\end{document} \begin{document}$ ^- $\end{document}
Fig. 5. AdNDP analyses of the chemical bonding in the GM of the Zn\begin{document}$ _2 $\end{document} \begin{document}$ _7 $\end{document} \begin{document}$ ^- $\end{document}
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Table 1. Bond length comparisons in different systems.
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Table 2. NICS indices calculated for the B$ _7 $
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Table 3. The Cartesian coordinates of the six low-lying isomers of Mg2B7- at the PBE0/6-311++g(3df, 3pd) level of theory.
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Table 4. The Cartesian coordinates of the six low-lying isomers of Zn2B7- at the PBE0/B/6-311++g(3df, 3pd)/Zn/SDD level of theory.
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