期刊
ORGANOMETALLICS
卷 32, 期 14, 页码 3784-3787出版社
AMER CHEMICAL SOC
DOI: 10.1021/om400386x
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-
资金
- Deutsche Forschungsgemeinschaft [SFB 858, SFB 813]
The chemically relevant intramolecular bond distance between a eta(3)-allylic system and the metal center in a ruthenium complex has been reinvestigated by state-of-the-art dispersion-corrected DFT calculations. Previous works revealed significant deviations between the experimental X-ray crystal structure and results of molecular DFT gas-phase calculations. It was stated that this complex represents a general failure of DFT for transition-metal complex geometries. Our work shows that periodic DFT-D3 calculations for the crystal excellently reproduce all experimental data. The previously found deviations are attributed to crystal packing, the counterions, and improperly accounted dispersion interactions in the theoretical treatment.
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