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Structures and aromaticity of the planar Al2P2 n− (n=1–4) clusters

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Abstract

Clusters Al2P2 n− (n = 1–4) were theoretically investigated using density functional theory (DFT) methods at the B3LYP/6-311+G* and B3PW91/6-311+G* levels of theory. The calculated results showed that the planar structure (D 2h symmetry) of Al2P2 n− (n = 1–4) species was the global minimum. And the negative nucleus-independent chemical shift (NICS) value of Al2P2 n− (n = 1–4) species indicated the existence of a ring current in the planar structure (D 2h symmetry). A detailed molecular orbital (MO) analysis revealed that the planar structures (D 2h symmetry) had π aromaticity, which further exhibited the strongly aromatic character for Al2P2 n− (n = 1–4) species.

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  1. Institute of Chemical Physics, Beijing Institute of Technology, Beijing, 100081, China

    WenGuo Xu, YuanChun Zhang & Lei Zhai

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  1. WenGuo Xu
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Correspondence to YuanChun Zhang.

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Supported by the 111 Project of China (Grant No. B07012) and the National Natural Science Foundation of China (Grant No. 20773014)

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Xu, W., Zhang, Y. & Zhai, L. Structures and aromaticity of the planar Al2P2 n− (n=1–4) clusters. Sci. China Ser. B-Chem. 52, 2237–2242 (2009). https://doi.org/10.1007/s11426-009-0117-9

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