The results of a density functional study on a plutonyl compound with two trifluoroacetone ligands are presented. Several conformations of the complex have been examined, namely the structure in which the two ligands are in a cis conformation one with respect to the other, in a trans conformation one with respect to the other, and the structure in which the two ligands lie on the same plane. The calculations have been carried out at the local density approximation level of theory. The relative energies of the conformers have been determined and their geometries have been optimized in the gas phase and in an organic solution. The liquid-state environmental effects are included via a simple cavity model and by using the self-consistent reaction field method. This study shows that the trends in stability of the different conformers in the gas and liquid phases are similar and that the most stable conformer has a cis structure.
Bibliographical noteFunding Information:
L.G. thanks Minister0 dell’Universita e della Ricerca Scientifica, MURST, for financial support. Magic is jointly owned by BNFL and the University of Cambridge. Computations were carried out at CINECA supercomputer centre, Casalecchio di Reno, Bologna, Italy. This contribution is dedicated to the ‘Training Mobility Research’ Theonet, Contract No. ERBFMRXCT96/0088. L.G. thanks Professor N. C. Handy for useful discussions in Cambridge. The authors thank Professor B.O. Roos, for his useful comments on the manuscript.