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The nature of Au—N bond in gold(III) complexes with aromatic nitrogen-containing heterocycles. The influence of Au(III) ion on the ligand aromaticity

Abstract

In this work, the nature of the bonding interaction between Au(III) ion and aromatic nitrogen-containing heterocycles (N-heterocycles) in a series of Au(III) complexes was studied by means of the natural bond orbital (NBO), atoms in molecule (AIM), charge decomposition analysis (CDA) and energy decomposition analysis (EDA) methods at the B3LYP/cc-pVTZ+LanL2TZ(f) level of theory. It was found that the Au—N coordinative bond has a higher electrostatic than covalent character. The studied N-heterocycles were found to be strong σ-electron donors, but rather weak π-electron acceptors. In addition, the local aromatic distribution in the studied N-heterocycles, and in their Au(III) complexes was quantified through the several different aromaticity indices: six center delocalization index (SCI), harmonic oscillator model of aromaticity (HOMA) index and nucleus-independent chemical shifts (NICS). It was shown that the aromatic character of the nitrogen-containing ring in gold(III) complexes is decreased in comparison with the same ring of uncoordinated ligands.

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Publication details

The article was received on 19 Jul 2017, accepted on 06 Sep 2017 and first published on 06 Sep 2017


Article type: Paper
DOI: 10.1039/C7NJ02634J
Citation: New J. Chem., 2017, Accepted Manuscript
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    The nature of Au—N bond in gold(III) complexes with aromatic nitrogen-containing heterocycles. The influence of Au(III) ion on the ligand aromaticity

    S. Radenković, M. Antic, N. Savić and B. Đ. Glišić, New J. Chem., 2017, Accepted Manuscript , DOI: 10.1039/C7NJ02634J

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