Designer Mg?Mg and Zn?Zn Single Bonds Facilitated by Double Aromaticity in the M2B7- (M=Mg, Zn) Clusters†

Wei Wang; Jie Wang; Chu Gong; Chaonan Mu; Dongmei Zhang; Xinxing Zhang

doi:10.1063/1674-0068/cjcp2004057

Chinese Journal of Chemical Physics, Volume. 33, Issue 5, 578(2020)

Designer Mg?Mg and Zn?Zn Single Bonds Facilitated by Double Aromaticity in the M₂B₇^- (M=Mg, Zn) Clusters^†

Wei Wang, Jie Wang, Chu Gong, Chaonan Mu, Dongmei Zhang, and Xinxing Zhang^*

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$Correlation diagram for the valence molecular orbitals showing the bond orders of (a) M\begin{document}$ _2 $\end{document} and (b) M\begin{document}$ _2 $\end{document}\begin{document}$ ^{2+} $\end{document} molecules (M = group II and XII elements).$

Fig. 1. Correlation diagram for the valence molecular orbitals showing the bond orders of (a) M\begin{document}$ _2 $\end{document} and (b) M\begin{document}$ _2 $\end{document}\begin{document}$ ^{2+} $\end{document} molecules (M = group II and XII elements).

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$Six lowest isomers and their relative energies of the Mg\begin{document}$ _2 $\end{document}B\begin{document}$ _7 $\end{document}\begin{document}$ ^- $\end{document} cluster. Mg atoms are in yellow and B atoms are in pink.$

Fig. 2. Six lowest isomers and their relative energies of the Mg\begin{document}$ _2 $\end{document}B\begin{document}$ _7 $\end{document}\begin{document}$ ^- $\end{document} cluster. Mg atoms are in yellow and B atoms are in pink.

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$AdNDP analyses of the chemical bonding in the GM of the Mg\begin{document}$ _2 $\end{document}B\begin{document}$ _7 $\end{document}\begin{document}$ ^- $\end{document} cluster at the PBE0/6-311++G(3df, 3pd) level of theory.$

Fig. 3. AdNDP analyses of the chemical bonding in the GM of the Mg\begin{document}$ _2 $\end{document}B\begin{document}$ _7 $\end{document}\begin{document}$ ^- $\end{document} cluster at the PBE0/6-311++G(3df, 3pd) level of theory.

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$Six lowest isomers and their relative energies of the Zn\begin{document}$ _2 $\end{document}B\begin{document}$ _7 $\end{document}\begin{document}$ ^- $\end{document} cluster. Zn atoms are in blue and B atoms are in pink.$

Fig. 4. Six lowest isomers and their relative energies of the Zn\begin{document}$ _2 $\end{document}B\begin{document}$ _7 $\end{document}\begin{document}$ ^- $\end{document} cluster. Zn atoms are in blue and B atoms are in pink.

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$AdNDP analyses of the chemical bonding in the GM of the Zn\begin{document}$ _2 $\end{document}B\begin{document}$ _7 $\end{document}\begin{document}$ ^- $\end{document} cluster at the PBE0/6-311++G(3df, 3pd)/SDD level of theory.$

Fig. 5. AdNDP analyses of the chemical bonding in the GM of the Zn\begin{document}$ _2 $\end{document}B\begin{document}$ _7 $\end{document}\begin{document}$ ^- $\end{document} cluster at the PBE0/6-311++G(3df, 3pd)/SDD level of theory.

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Table 1. Bond length comparisons in different systems.
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Table 1. Bond length comparisons in different systems.

Table 2. NICS indices calculated for the B$ _7 $ moiety in the two clusters to reveal their aromaticity (in ppm).
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Table 2. NICS indices calculated for the B$ _7 $ moiety in the two clusters to reveal their aromaticity (in ppm).

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 3. The Cartesian coordinates of the six low-lying isomers of Mg₂B₇^- at the PBE0/6-311++g(3df, 3pd) level of theory.

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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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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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

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Paper Information

Received: Apr. 27, 2020

Accepted: May. 25, 2020

Published Online: Apr. 21, 2021

The Author Email: Zhang Xinxing (zhangxx@nankai.edu.cn)

DOI:10.1063/1674-0068/cjcp2004057

Topics

Nuclear physics

Particles and fields

Particle and nuclear astrophysics and cosmology

Table 1. Bond length comparisons in different systems.

Table 1. Bond length comparisons in different systems.

Table 2. NICS indices calculated for the B$ _7 $ moiety in the two clusters to reveal their aromaticity (in ppm).

Table 2. NICS indices calculated for the B$ _7 $ moiety in the two clusters to reveal their aromaticity (in ppm).

Table 3. The Cartesian coordinates of the six low-lying isomers of Mg2B7- at the PBE0/6-311++g(3df, 3pd) level of theory.

Table 3. The Cartesian coordinates of the six low-lying isomers of Mg2B7- at the PBE0/6-311++g(3df, 3pd) level of theory.

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.

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.

Table 3. The Cartesian coordinates of the six low-lying isomers of Mg₂B₇^- at the PBE0/6-311++g(3df, 3pd) level of theory.

Table 3. The Cartesian coordinates of the six low-lying isomers of Mg₂B₇^- at the PBE0/6-311++g(3df, 3pd) level of theory.

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.

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.