Stable complex C 2 H 4 Al 4 Li 3 − and its similarity with bicyclo[2.2.0]hex‐2‐ene: A DFT study

We propose that complexation of all metal antiaromatic Al 4 Li   3 −with C 2 H 4 may lead to stable C 2 H 4 Al 4 Li   3 −species [II(b)]. Complexation leads to the electron transfer from Al 4 Li   3 −moiety to C 2 H 4 and development of aromatic character in the Al 4 ring. Our proposed compound C 2 H 4 Al 4 Li   3 −[II(b)] is very similar to the existing organic compound bicyclo[2.2.0]hex‐2‐ene [I(b)]. The complex C 2 H 4 Al 4 Li   3 −[II(b)] can be imagined as an analogue of bicyclo[2.2.0]hex‐2‐ene [I(b)] achieved by a simple replacement of C 4 H 4 in the later with π‐isoelectronic Al 4 Li   3 −moiety in the former. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010