Shedding light on the bonding situation of triangular and square heterometallic clusters: computational insight

Abstract

DFT calculations reproduced the experimentally observed out-of-plane distortions in heterometallic clusters [MMoCp(CO)3]n (M = Cu+, Ag+ or Au+, n = 3 or 4); (Cp = η5-C5H5), while EDA analysis gives new insights into bonding situations.

Cl@Si20X20 cages: evaluation of encapsulation nature, structural rigidity, and 29Si-NMR patterns using relativistic DFT calculations

“…The interaction energy related to the Cl À encapsulation was evaluated via relativistic density functional methods involving the energy decomposition analysis (EDA) according to the Ziegler-Rauk scheme, 41,42 leading to chemically meaningful terms related to both orbital and electrostatic characteristics, among other terms. [43][44][45][46] In addition, the charge-transfer interaction was quantified by the natural orbital of chemical valence extension of EDA (NOCV-EDA). 47,48 Moreover, the 29 Si-NMR properties were evaluated in order to account for the variation of shielding/deshielding patterns provided by the Si 20 cage in 1 to 3 to denote the role of exohedral ligands.…”

Capture of Fullerenes in Cages and Rings by Forming Metal-π Bond Arene Interactions

“…This is the scheme for the B3PW91 method which forms part of the Gaussian16 [ 24 ] package. This functional was chosen because it has been demonstrated that it is an excellent option to work with systems in which π bonds of organometallic species are involved [ 25 , 26 , 27 ]. The calculations were performed using the 6–31G** basis set.…”