Published Research - Department of Chemistry

 

Date of this Version

7-3-2006

Comments

Published in Chemical Physics Letters 425:1-3 (July 3, 2006), pp. 82-84; doi 10.1016/j.cplett.2006.04.098 Copyright © 2006 Elsevier B.V. Used by permission. http://www.sciencedirect.com/science/journal/00092614

Abstract

Water soluble Gd-based metallofullerenes have potential application as magnetic resonance imaging contrast agent due to its higher proton relaxivities and lower toxicity. In this letter, we have investigated the structural and electronic properties of Gd@ C60, which is the most abundantly produced Gd-based metallofullerene in carbon arc process, by using all-electron relativistic density functional theory. It is found that the Gd3+ ion is bonded to a hexagonal ring of C60 by electrostatic interaction. The total spin multiplicity of Gd@C60 is S = 7. The Gd atomic orbitals are hybridized with the C60 molecular orbitals.