Structure and Electronic Properties of Metalloboranes with General Formula Cp*₃(μ‐H)M₃B₈H₈ (M=Cr, Mo and W): The Effect of the Size of the Metal

Abstract

A family of Metalloborane of general formula Cp* 3 (μ-H)M 3 B 8 H 8 changing the metals M by Cr, Mo, and W, were theoretically studied via Density Functional Theory (DFT) incorporating the relativistic scalar (Scal) and spin-orbit (SO) corrections. All the calculations agree with the experimental reports of the compound Cp* 3 (μ-H)W 3 B 8 H 8 and allowed us to describe the molecular and electronic structures of this family of Metalloborane. The electronic properties were modeled using reactivity indexes, Nucleus Independent Chemical Shift (NICS) indexes, Natural Bond Orbital (NBO), and other methods showing that the metallic core is aromatic. The spectroscopic properties were also studied via Time-Dependent Density Functional Theory (TD-DFT) showing a variation in the UV-Vis spectra as the metallic atoms were changed. The most intense transitions are centered mainly over the metalloboranes cage with a decrease of the wavelengths as the metallic core gets bigger due to the increase of the HOMO-LUMO gap. The Cp*-Metalloborane core and the H-Metalloborane core interactions were studied via the Morokuma-Ziegler decomposition scheme, showing that the electrostatic interaction plays the most important role in the stabilization energy of the Cp*-Metalloborane core. All our results suggest that the compound a (Cp* 3 (μ-H)Cr 3 B 8 H 8 ) and b (Cp* 3 (μ-H)Mo 3 B 8 H 8 ) will display similar properties to compound c (Cp* 3 (μ-H)W 3 B 8 H 8 ) and all of them are expected to have interesting properties.

Design, synthesis, structure elucidation, antimicrobial, molecular docking, and SAR studies of novel urea derivatives bearing tricyclic aromatic hydrocarbon rings

“…[38] Phenothiazine and its substitutions constitute a unique tricyclic core of heterocyclic compounds which have been investigated to find different applications in medicine and industry. [39][40][41] They have been established among natural products, such as the siderophore pyochelin, [42] phenazine-1carboxylic acid, [43] and the blue pigment pyocyanin. [44] Phenothiazine derivatives are widely used as building skeletons for the preparation of biologically active compounds.…”