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Keywords:

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

Abstract

We propose that complexation of all metal antiaromatic Al4Limath image with C2H4 may lead to stable C2H4Al4Limath image species [II(b)]. Complexation leads to the electron transfer from Al4Limath image moiety to C2H4 and development of aromatic character in the Al4 ring. Our proposed compound C2H4Al4Limath image [II(b)] is very similar to the existing organic compound bicyclo[2.2.0]hex-2-ene [I(b)]. The complex C2H4Al4Limath image [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 π-isoelectronic Al4Limath image moiety in the former. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010