On the π Coordination of Organometallic Fullerene Complexes 英文参考文献.docVIP

Molecules 2011, 16, 4652-4659; doi:10.3390/moleculeOPEN ACCESS molecules ISSN 1420-3049 /journal/molecules Article On the π Coordination of Organometallic Fullerene Complexes Bertha Molina 1, Liliana Pérez-Manriquez 2 and Roberto Salcedo 2,* 1 Facultad de Ciencias, Universidad Nacional Autonoma de México, Apdo. Post 70-646, Coyoacán 04510, Mexico 2 Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito exterior s/n, ciudad universitaria, Coyoacán 04510, Mexico * Author to whom correspondence should be adsdressed; E-Mail: salcedo@servidor.unam.mx. Received: 29 April 2011; in revised form: 26 May 2011 / Accepted: 27 May 2011 / Published: 3 June 2011 Abstract: Novel organometallic complexes of fullerene C80 and aryl ligands were simulated. The nature and characteristics of this family of complexes involving π coordination between the fullerene and a metal centre have been studied from a theoretical point of view. We are particularly interested in complexes where η6 coordination is present, this being the strangest manifestation of known coordinations, and thus we have studied several known and simulated compounds of this kind in order to understand the lack of examples. The presence of other η6 or η5 ligands on the opposite side seems to be an important element aiding the stabilization of these complexes, also inducing the conductive and semiconductive behaviour of the studied species. Keywords: C80; organometallic complexes; theoretical calculations 1. Introduction The extensive family of fullerene compounds has attracted considerable interest in several different fields of chemistry and physics due to their particular intrinsic characteristics [1,2]. One of the many themes related to this topic is the relationship between fullerenes and metal atoms, particularly in the case of exo coordination chemistry [3-5]. There are several examples of coordination compounds where a