The DFT study on the structures and properties of (AgBr)n (n⩽6)

Molecular and Electronic Structure, Magnetotropicity and Absorption Spectra of Benzene–Trinuclear Copper(I) and Silver(I) Trihalide Columnar Binary Stacks

“…However, copper­(I) and silver­(I) halide vapors are notable exceptions. A variety of experimental techniques revealed that the major component of the gas phase in equilibrium with the condensed CuX and AgX (X = Cl, Br, I) metal halides are the c -M 3 (μ 2 -X) 3 CTCs. − A great number of experimental as well as a few theoretical studies were devoted to unravel the structure and bonding properties of the c -M 3 (μ 2 -X) 3 CTCs. − For example, in 1957 two separate seminal studies by Wong et al and by Klemperer et al using electron diffraction photographs of cuprous chloride vapor and infrared spectroscopy predicted a Cu–Cl distance equal to 2.160 ± 0.015 Å for a plausible cyclic copper chloride trimer with ∠Cl–Cu–Cl and ∠Cu–Cl–Cu bond angles of 90 and 150° respectively. Later on, Guido et al using mass spectrometry observed the Cu 3 Cl 3 , Cu 4 Cl 4 and Cu 5 Cl 5 species upon vaporization of cuprous chloride.…”

“…In a combined experimental–theoretical study Rabilloud et al concluded that the most stable structure for the Ag 3 F 3 trimer is a planar quasi-triangular of D 3h symmetry. The Ag 3 Br 3 trimer was also studied both experimentally and theoretically. − Finally, the silver­(I) iodide trimer, Ag 3 I 3 , was studied with optical, X-ray diffraction and FT-IR techniques as well as DFT/B3LYP quantum chemical calculations. , Nevertheless, the nature of the M–X bonds (covalent or ionic) in the c -M 3 (μ 2 -X) 3 CTCs is still controversial. Furthermore, it should be noted that theoretical studies revealed that stacking between hydrocarbon rings is a way to alter their aromaticity/antiaromaticity. , …”

First principles study on the structural evolution and properties of (MCl)n (n = 1–12, M = Cu, Ag) clusters

“…The evolution of structures and properties with cluster size is a major challenge for experimental and theoretical study. 16 The structures, bonding of Ag 2 X, AgX, AgX 2 , and AgX 3 (X ¼ F, Cl, Br, I) in gas-phase have been studied. 17 The structure and bonding in M n X n (M ¼ Cu, Ag, Au; X ¼ Br, I; n ¼ 1-6), have been reported.…”

“…20 The structures and properties of (AgBr) n (n # 6) have been studied. 16 The molecular and electronic structures of (AgBr) n (n ¼ 1-9) clusters have been investigated. 21 The band structures of AgF, AgCl, and AgBr have been reported.…”

“…As former reports reveal, the (MX) 3 cluster is particular stable, however, there only exist interpreting analysis of the molecular orbitals and ionization energy of the cluster. 4,6,16 Compounds containing two or more metal atoms separated by a shorter distance than the sum of their covalent radii, termed a metallophilic contact such as aurophilic, cuprophilic and argentophilic contacts, are of great interest in both academia and industry. [28][29][30][31] These interactions are found to inuence signicantly a variety of structural and physical characteristics of gold, silver and copper compounds.…”