Ligand conformations and spin states in open metallocenes of the first row transition metals having U-shaped 2,4-dimethylpentadienyl ligands
Author:
Affiliation:
1. Research Center for Advanced Computation
2. School of Physics and Chemistry
3. Xihua University
4. Chengdu
5. China
6. Department of Chemistry and Center for Computational Quantum Chemistry
7. University of Georgia
8. Athens
9. USA
Abstract
The lowest energy (2,4-Me2C5H5)2M structures (M = Ti, V, Cr, Mn, Fe) have the metal sandwiched between two U-shaped pentahapto pentadienyl ligands. However, those for the later transition metals Co and Ni contain one and two trihapto ligands, respectively.
Funder
Division of Chemistry
National Natural Science Foundation of China
Publisher
Royal Society of Chemistry (RSC)
Subject
Materials Chemistry,General Chemistry,Catalysis
Link
http://pubs.rsc.org/en/content/articlepdf/2016/NJ/C6NJ00379F
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