Electronic structure and structural diversity in indenyl in heterobinuclear transition-metal half-sandwich complexes

Terminal and bridging ligand effects on M(I)M(I) multiple bonding: ADFTinvestigation of the coordination in (X)[M2Cl]L2complexes (M = Cr,Fe,L = CO,PEt3,X = Cl, allyl,Cp, and indenyl)

“…In order to explore and to understand the electronic structure, bonding properties, and chemical stability of the aforementioned binuclear complexes (Scheme 1), we provide a complete rationalization of their bonding by means of a theoretical DFT analysis using the generalized gradient approximation (BP86) and the hybrid B3LYP* levels and supported by the energy decomposition analysis (EDA) [50–52] exploiting the σ‐donation (L → M) and π‐backdonation (L ← M) capabilities of the interacting ligands [53, 54]. These functionals have been proved to reproduce the available experimental data and investigate the electronic properties of related mono‐ and dinuclear transition metal complexes [29, 55–69].…”

“…M) and π-backdonation (L M) capabilities of the interacting ligands [53,54]. These functionals have been proved to reproduce the available experimental data and investigate the electronic properties of related mono-and dinuclear transition metal complexes [29,[55][56][57][58][59][60][61][62][63][64][65][66][67][68][69].…”

Experimental and theoretical investigation of cyclometallated platinum(ii) complex containing adamantanemethylcyanamide and 1,4-naphthoquinone derivative as ligands: synthesis, characterization, interacting with guanine and cytotoxic activity

“…Moreover, this complex was studied by theoretical calculations and in an experimental evaluation for its interaction with guanine. The theoretical study was performed on both complexes cis-Pt(1,4-NQ)(1-ADpcyd)(H 2 O), 1, and cis-Pt(1,4-NQ)(1-ADpcyd)(G), 2, in order to obtain information about their molecular structures by analyzing their molecular orbitals, electronic structures, natural charges, Wiberg bond indices (WBI), and interaction energies using the BP86-D and B3LYP methods, [44][45][46][47][48][49][50][51][52] which have proved their reliability for metallic complexes in many previous studies. We endeavor herein to compare our results with those available experimentally in the literature of related systems.…”