Stable Complex C2H4Al4Li3- and Its Similarity with bicyclo[2.2.0]hex-2-ene: A DFT Study

作者：Satpati Priyadarshi^*

来源：International Journal of Quantum Chemistry, 2011, 111(15): 4241-4246.

DOI：10.1002/qua.22935

• metal antiaromaticity
• Wiberg bond index
• Molecular orbitals
• atomic charges
• NICS

We propose that complexation of all metal antiaromatic Al4Li3- with C2H4 may lead to stable C2H4Al4Li3- species [II(b)]. Complexation leads to the electron transfer from Al4Li3- moiety to C2H4 and development of aromatic character in the Al-4 ring. Our proposed compound C2H4Al4Li3- [II(b)] is very similar to the existing organic compound bicyclo[2.2.0]hex-2-ene [I(b)]. The complex C2H4Al4Li3- [II(b)] can be imagined as an analogue of bicyclo[2.2.0] hex-2-ene [I(b)] achieved by a simple replacement of C4H4 in the later with p-isoelectronic Al4Li3- moiety in the former.

• 出版日期2011-12