Publication

Structure of Zirconocene Complexes Relevant for Olefin Catalysis: Infrared Fingerprint of the Zr(C5H5)(2)(OH)(CH3CN)(+) Cation in the Gas Phase

Ulrich Lorenz
2010
Journal Articles

Abstract

Cationic zirconocene complexes are active species in Ziegler-Natta catalysis for olefin polymerization. structure and metal-ligand bond strength strongly influence their activity. In the present work, the multiphoton dissociation (IRMPD) spectrum of mass selected Zr(C5H5)(2)(OH)(CH3CN)(+) cations was in the 300-1500 cm(-1) fingerprint range by coupling a Fourier-transform ion cyclotron resonance mass spectrometer equipped with an electrospray ionization (ESI) Source and the infrared free electron (IR-FEL) at the Centre Laser Infrarouge d'Orsay (CLIO). The experimental efforts are complemented quantum chemical Calculations at the MP2 and B3LYP levels using the 6-311G* basis set. assignments of transitions observed in the IRMPD spectra to modes of the Zr-O-H, C5H5, and CH3CN moieties are based oil comparison to calculated linear absorption spectra. Both the experimental data and Calculations provide unprecedented information about structure, metal-ligand bonding, charge and binding energy of the complex.

Official source

https://infoscience.epfl.ch/entities/publication/a6275667-686a-4839-9687-912c86134d69

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Ulrich Lorenz
2010
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/a6275667-686a-4839-9687-912c86134d69

About this result

Related concepts (32)

Ligand

In coordination chemistry, a ligand is an ion or molecule with a functional group that binds to a central metal atom to form a coordination complex. The bonding with the metal generally involves formal donation of one or more of the ligand's electron pairs, often through Lewis bases. The nature of metal–ligand bonding can range from covalent to ionic. Furthermore, the metal–ligand bond order can range from one to three. Ligands are viewed as Lewis bases, although rare cases are known to involve Lewis acidic "ligands".

Tandem mass spectrometry

Tandem mass spectrometry, also known as MS/MS or MS2, is a technique in instrumental analysis where two or more mass analyzers are coupled together using an additional reaction step to increase their abilities to analyse chemical samples. A common use of tandem MS is the analysis of biomolecules, such as proteins and peptides. The molecules of a given sample are ionized and the first spectrometer (designated MS1) separates these ions by their mass-to-charge ratio (often given as m/z or m/Q).

Electrospray ionization

Electrospray ionization (ESI) is a technique used in mass spectrometry to produce ions using an electrospray in which a high voltage is applied to a liquid to create an aerosol. It is especially useful in producing ions from macromolecules because it overcomes the propensity of these molecules to fragment when ionized. ESI is different from other ionization processes (e.g. matrix-assisted laser desorption/ionization (MALDI)) since it may produce multiple-charged ions, effectively extending the mass range of the analyser to accommodate the kDa-MDa orders of magnitude observed in proteins and their associated polypeptide fragments.

Related publications (29)

Structure of Zirconocene Complexes Relevant for Olefin Catalysis: Infrared Fingerprint of the Zr(C5H5)(2)(OH)(CH3CN)(+) Cation in the Gas Phase

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