Size Effect on Aurophilic Interaction in Gold-Chloride Cluster Anions of Au n Cl n+1 - (2 ≤ n ≤ 7)

Yuan Ma; Shen Bian; Yingying Shi; Xingting Fan; Xianglei Kong

doi:10.1021/acsomega.8b02907

Size Effect on Aurophilic Interaction in Gold-Chloride Cluster Anions of Au _n Cl _n+1 ^- (2 ≤ n ≤ 7)

ACS Omega. 2019 Jan 9;4(1):650-654. doi: 10.1021/acsomega.8b02907. eCollection 2019 Jan 31.

Authors

Yuan Ma¹, Shen Bian¹, Yingying Shi¹, Xingting Fan¹, Xianglei Kong¹

Affiliation

¹ The State Key Laboratory of Elemento-Organic Chemistry, Collage of Chemistry, and Collaborative Innovation Center of Chemical Science and Engineering, Nankai University, Tianjin 300071, China.

Abstract

Aurophilic interaction plays a very important role in gold-related clusters. Here, we investigate the Au _n Cl _n+1 ^- (n = 1-7) cluster ions using Fourier transform ion cyclotron resonance mass spectrometry in combination with theoretical calculations. Three cluster ions of Au₂Cl₃ ^-, Au₃Cl₄ ^-, and Au₄Cl₅ ^- show their remarkable intensities in the mass spectrum. Geometric structure optimizations for Au _n Cl _n+1 ^- (n = 1-7) were performed on the MP2 level. The results show that the most stable structures of Au _n Cl _n+1 ^- (n = 2-7) are all characterized by a zigzag structure. Furthermore, it can be found that the aurophilic interactions containing terminal gold atoms strengthen with the increase of total gold atoms and progressively stabilize for large clusters of Au₆Cl₇ ^- and Au₇Cl₈ ^-, whereas the aurophilic interactions between nonterminal adjacent gold atoms stabilize at n = 5.