The study of the electronic structure of some N-heterocyclic carbenes (NHCs) by variable energy photoelectron spectroscopy

文献情報

出版日 2015-03-16

DOI 10.1039/C5CP00482A

インパクトファクター 3.676

著者

Branka Kovač, Ivan Ljubić, Antti Kivimäki, Marcello Coreno, Igor Novak

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要旨

The photoionization of three N-heterocyclic carbenes (NHCs) has been studied in the valence and core regions using synchrotron radiation. We observed different variations in the relative band intensities with photon energy for the NHCs in the valence ionization region. This is due to the intra-ring interactions between the CC bond, nitrogen and carbene lone pairs in the heterocyclic ring of NHCs. In the core ionization region we observed chemical shifts which are consistent with the relative electron affinities of atoms and intramolecular electron density shifts. The core electron binding energies calculated via the unrestricted ΔDFT (B3LYP and M06-2X) approach are in very good agreement with the experiment. The shake-up portion of the core photoionization spectra is adequately described by the time-dependent DFT calculations relying on the CAM-B3LYP functional.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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