Electronic Structure of two catalytically important hafnocenes

Igor Novak, Branka Kovac

Research output: Contribution to journalArticle

1 Citation (Scopus)
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Abstract

The electronic structures of trichloro[(1,2,3,3a,7a-')-1H-inden-1-yl]-hafnium and bis(cyclopentadienyl)hafnium dichloride have been investigated by HeI and HeII UV photoelectron spectroscopy and DFT/OVGF calculations. The chlorine lone pair ionization energies are reduced considerably on going from HfCl4 to metallocene hafnium chlorides. The electronic structure results have been related to the mechanism of olefin polymerization catalysed by hafnocenes.
Original languageEnglish
Pages (from-to)195-198
Number of pages4
JournalChemical Physics Letters
Volume512
Issue number4-6
DOIs
Publication statusPublished - 08 Aug 2011

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Hafnium
hafnium
Electronic structure
electronic structure
Ionization potential
Chlorine
Alkenes
Photoelectron spectroscopy
Ultraviolet spectroscopy
Discrete Fourier transforms
dichlorides
Polymerization
alkenes
chlorine
polymerization
chlorides
photoelectron spectroscopy
ionization
energy

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Novak, Igor ; Kovac, Branka. / Electronic Structure of two catalytically important hafnocenes. In: Chemical Physics Letters. 2011 ; Vol. 512, No. 4-6. pp. 195-198.
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Electronic Structure of two catalytically important hafnocenes. / Novak, Igor; Kovac, Branka.

In: Chemical Physics Letters, Vol. 512, No. 4-6, 08.08.2011, p. 195-198.

Research output: Contribution to journalArticle

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AU - Kovac, Branka

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KW - Photoelectron spectroscopy

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