Modelling Me5C5 for reactivity studies in (η5-C5Me5)2Ln–R: full DFT and QM/MM approaches
Abstract
DFT (B3PW91) and QM/MM (ONIOM) calculations have been carried out to compare several models of the
* Corresponding authors
a
Laboratoire de Structure et Dynamique des Systèmes Moléculaires et Solides (CNRS UMR 5636), cc14, Université Montpellier II, Montpellier cedex 05, France
E-mail:
odile.eisenstein@univ-montp2.fr
b
Laboratoire de Physique Quantique (CNRS UMR 5626), IRSAMC, Université Paul Sabatier, 118 route de Narbonne, Toulouse cedex 04, France
E-mail:
laurent.maron@irsamc.ups-tlse.fr
DFT (B3PW91) and QM/MM (ONIOM) calculations have been carried out to compare several models of the
L. Perrin, L. Maron and O. Eisenstein, New J. Chem., 2004, 28, 1255 DOI: 10.1039/B404478A
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