ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Synthesis, spectroscopic characterization, crystal structure determination and DFT calculations of [Au(Me₂phen)Br₂][AuBr₂]

Darioush Sharafie, Vahid Amani, and Mohamad Naseh

Farhangian University, Tehran, Iran

E-mail: v_amani2002@yahoo.com

Abstract: New mixed valence gold(III/I) salt containing two complexes [Au(Me₂phen)Br₂][AuBr₂] (1) was prepared from the reaction of AuBr₃ and 5,6-dimethyl-1,10-phenanthroline (Me₂phen) in a mixture of methanol and acetonitrile. Suitable crystals of 1 for X-ray diffraction measurement were obtained by slow evaporation of the resulted red solution at room temperature. This complex was characterized by spectral methods (IR, UV–Vis and ¹H NMR), elemental analysis and single-crystal X-ray diffraction. The X-ray structural analysis indicated that the asymmetric unit of 1 contains one [Au(Me₂phen)Br₂]⁺ cation and two half anions of [AuBr₂]^ˉ. Furthermore, the packing diagram of this complex, 3-D structure stabilized by intermolecular Au…Br and Au…π interactions and intermolecular C–H···Br hydrogen bonds. The experimental investigations on complex have been accompanied computationally by the density functional theory (DFT) and time-dependent DFT calculations. The nature of the Au–N bonds was investigated using quantum theory of atoms in molecules. Moreover, natural bond orbital analysis carried out to obtain hyper-conjugative interactions and electron delocalization on the complex.

Keywords: Crystal structure ; Gold(III/I) complex ; 5,6-Dimethyl-1,10-phenanthroline ; AIM ; NBO ; TD-DFT 

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-018-0389-7

Chemical Papers 72 (6) 1427–1435 (2018)