Chi Xianxing, Xu Xiaoqiu, Chen Xiangjun, Yuan Zhensheng. Magnetic Characteristics for Aromaticity and Multiple-fold Aromaticity in All-metal Dianionic Clusters Ga42- and In42-[J]. Chinese Journal of Chemical Physics , 2005, 18(6): 941-946. doi: 10.1088/1674-0068/18/6/941-946
Citation: Chi Xianxing, Xu Xiaoqiu, Chen Xiangjun, Yuan Zhensheng. Magnetic Characteristics for Aromaticity and Multiple-fold Aromaticity in All-metal Dianionic Clusters Ga42- and In42-[J]. Chinese Journal of Chemical Physics , 2005, 18(6): 941-946. doi: 10.1088/1674-0068/18/6/941-946

Magnetic Characteristics for Aromaticity and Multiple-fold Aromaticity in All-metal Dianionic Clusters Ga42- and In42-

doi: 10.1088/1674-0068/18/6/941-946
Funds:  Project supported by Zhejiang Provincial Natural Science Foundation of China (102069).
  • Received Date: 2004-11-29
  • The optimized geometries, frequencies, and total electronic energies of two all-metal dianionic clusters Ga42- , In42- are calculated at the B3LYP, B3PW91, and MP2 levels of theory. There are two stable structures for each Ga42- , In42- species. For Ga42- , In42- species the square isomers are the most stable. On the basis of these computed stable structures we focus on two magnetic properties: magnetic susceptibility anisotropy and nucleus-independent chemical shift (NICS) for the square planar Ga42- , In42- isomers, which are calculated with B3LYP and HF methods. The computed results of NICS show that the square planar Ga42- , In42- isomers possess strong aromaticity. The detailed molecular orbital analysis for the two isomers further reveals that the two square planar Ga42- , In42- isomers have multiple-fold aromaticity: one delocalized π MOs and two delocalized σ MOs, which play important role in explaining the special stability of these all-metal square clusters.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Magnetic Characteristics for Aromaticity and Multiple-fold Aromaticity in All-metal Dianionic Clusters Ga42- and In42-

doi: 10.1088/1674-0068/18/6/941-946
Funds:  Project supported by Zhejiang Provincial Natural Science Foundation of China (102069).

Abstract: The optimized geometries, frequencies, and total electronic energies of two all-metal dianionic clusters Ga42- , In42- are calculated at the B3LYP, B3PW91, and MP2 levels of theory. There are two stable structures for each Ga42- , In42- species. For Ga42- , In42- species the square isomers are the most stable. On the basis of these computed stable structures we focus on two magnetic properties: magnetic susceptibility anisotropy and nucleus-independent chemical shift (NICS) for the square planar Ga42- , In42- isomers, which are calculated with B3LYP and HF methods. The computed results of NICS show that the square planar Ga42- , In42- isomers possess strong aromaticity. The detailed molecular orbital analysis for the two isomers further reveals that the two square planar Ga42- , In42- isomers have multiple-fold aromaticity: one delocalized π MOs and two delocalized σ MOs, which play important role in explaining the special stability of these all-metal square clusters.

Chi Xianxing, Xu Xiaoqiu, Chen Xiangjun, Yuan Zhensheng. Magnetic Characteristics for Aromaticity and Multiple-fold Aromaticity in All-metal Dianionic Clusters Ga42- and In42-[J]. Chinese Journal of Chemical Physics , 2005, 18(6): 941-946. doi: 10.1088/1674-0068/18/6/941-946
Citation: Chi Xianxing, Xu Xiaoqiu, Chen Xiangjun, Yuan Zhensheng. Magnetic Characteristics for Aromaticity and Multiple-fold Aromaticity in All-metal Dianionic Clusters Ga42- and In42-[J]. Chinese Journal of Chemical Physics , 2005, 18(6): 941-946. doi: 10.1088/1674-0068/18/6/941-946

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