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Size evolution and ligand also results on the frameworks and stability of (AuL)n (L = Cl, SH, SCH3, PH2, P(CH3)2, n = 1–13) clusters†
See more: One Object Has Twice As Much Mass As Another Object. The First Object Also Has Twice As Much
* Corresponding authors
a Department of Chemisattempt, Anhui University, Hefei, Anhui, China E-mail: clj
The synthesis and characterization of ligand defended gold nanoclusters (AumLn) have attracted good interemainder. After the crystallization of Au102(SR)44 and Au25(SR)18− clusters, the syntheses and also theoretical predictions of AumLn clusters have actually been considerably increased. To day, there are few methodical studies on the dimension evolution and ligand results of Au–L binary systems. Herein, utilizing a stoichiometric (AuL)n (n = 1–13) system as a test situation, we theoretically investigate the ligand results (L = Cl, SH, SCH3, PH2, and P(CH3)2) on these structures and dimension evolution. The technique of hereditary algorithm linked via thickness functional theory is provided to perdevelop an extensive international search of the potential energy surchallenge to situate the global minima (GM) and also low-lying isomers. For each ligand also, the structural attributes are roughly equivalent to (AuSR)n, that is, the GMs adjust from single ring to catenane structures. Besides, a brand-new folding mode (ring-at-ring) is revealed in the GMs at n = 12–13. The GM frameworks are extremely equivalent for L = SH and SCH3 and for L = PH2 and also P(CH3)2, which show that the R teams deserve to be straight replaced by H in the calculations. However, tbelow are evident distinctions in the GM structures for L = Cl, SH and PH2. It is found that the beginning of the ligand results is the polarity of the Au–L bond. The Au–Cl bond is of the highest plorarity, and also the noncovalent interactivity index technique reveals that the Au⋯Au aurophilic interaction is the strongest for L = Cl, adhered to by L = SH and also L = PH2. Additionally, the polarity of the Au–L bond may impact the desired Au–L–Au bond angle, which is an essential geometric parameter. The linearity of Cl–Au–Cl is the easiest to be damaged for more Au⋯Au contacts, which is perceived in the GMs of (AuCl)n at n = 7, 8 and 12.