Concepedia

Splitting of dihydrogen by five-membered zirconacycloallenoids: a novel pathway to conjugated diene zirconocene complexes

Georg Bender, Gerald Kehr, Constantin G. Daniliuc, Quang Minh Dao, Stephan Ehrlich, Stefan Grimme, Gerhard Erker

Chemical Communications · 2012 · 16 citations · 16 references

DOI

Concepts

Abstract

The five-membered zirconacycloallenoids 2 react rapidly with dihydrogen under mild conditions to yield the corresponding (s-cis-conjugated diene)zirconocenes 3. The reaction involves splitting of the H(2) molecule between the metal center and a ligand carbon atom.

References

16

A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 56.9K citations

, , +14

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Florian Weigend, Reinhart Ahlrichs · Physical Chemistry Chemical Physics · 2005 · 29.9K citations

, , +15

Effect of the damping function in dispersion corrected density functional theory

Stefan Grimme, Stephan Ehrlich, Lars Goerigk · Journal of Computational Chemistry · 2011 · 27.1K citations

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Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids

Jianmin Tao, John P. Perdew, Viktor N. Staroverov et al. · Physical Review Letters · 2003 · 7.1K citations · Full text

, , +17

Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions

Yan Zhao, Donald G. Truhlar · The Journal of Physical Chemistry A · 2005 · 1.7K citations

, , +17