Abstract: MATH/CHEM/COMP 2002, Dubrovnik, June 24-29, 2002
NATURE OF BONDING IN SF6 AND CLi6 FROM THE ANALYSIS OF DOMAIN AVERAGED FERMI HOLES
Robert Ponec1 and Xavier Girones2
1Institute of Chemical Process Fundamentals, Czech Academy of Sciences, Prague 6-Suchdol, 165 02, Czech Republic
2Institute of Computational Chemistry, University of Girona, Campus Montilivi 17071, Girona, Catalonia, Spain
The nature of bonding in SF6 and CLi6 was analysed using the recently proposed approach based on the scrutiny of the so-called domain averaged Fermi holes. It has been shown that although the molecule of SF6 does not satisfy the charge criterion of hypervalence, the actual picture of bonding is consistent with the traditional hypervalent model assuming the existence of six localized albeit very polar SF bonds around the central atom. On the other hand, while the molecule of CLi6 represents the ideal candidate for hypervalence according to charge criterion, the picture of bonding is in this case considerably different from what the concept of hypervalence is traditionally associated with.