The structures of three dinuclear zinc-amido complexes, involved in the very first step preparation zinc oxide nanoparticles via an organometallic route, have been investigated by density functional theory computational studies. various zinc–nitrogen and zinc–cyclohexyl bonds are finely characterized using quantum atoms molecules electron localization function (ELF) topological analyses. result...

We report the addition of M–H bonds (M1⁄4 Al, Zn, Mg) to a Rh(III) intermediate generated from the reductive elimination of triethylsilane from [Cp*Rh(H)2(SiEt3)2]. A series of new heterobimetallic complexes possessing Rh–M bonds have been isolated and characterised by a number of spectroscopic (H, Si, C, Rh NMR, infrared, and X-ray diffraction) and computational techniques (NBO and QTAIM analy...

A series of diarylborinic complexes with salicydeneaniline ligands bearing various functional groups at the 6-position have been synthesized in high yields by applying a straightforward one-pot multicomponent protocol. UV-Vis measurements revealed the influence of electronic character of substituents on the observed maximum of emission (λem). This has been confirmed by a relatively strong linea...

In the present work an in depth deep electronic study of multicenter XBs (FX)n/NH₃ (X = Cl, Br and n = 1-5) is conducted. The ways in which X∙∙∙X lateral contacts affect the electrostatic or covalent nature of the X∙∙∙N interactions are explored at the CCSD(T)/aug-cc-pVTZ level and in the framework of the quantum theory of atoms in molecules (QTAIM). Calculations show that relatively strong XBs...

The controlled oxidation reaction of L-selenocystine under neutral pH conditions affords selenocysteine seleninic acid (3-selenino-L-alanine) which is characterized also by means single-crystal X-ray diffraction. This technique shows that selenium forms three chalcogen bonds (ChBs), one them being outstandingly short. A survey derivatives in the Cambridge Structural Database (CSD) confirms C?Se...

ion molecules with general chemical formula as [li(h2o)] (n=1,2,3), have been chosen as model species toinvestigate the chemical properties of hydrated lithium cations. the rhf(scvs)/ugbs level of calculationhas been used for obtaining equilibrium geometries and rho(r) functions (electron density distributions). by theaid of fundamental physical theorems implemented in quantum theory of atoms i...

Copper(I) complexes of a new participative triphosphane ligand (2H) have been prepared and structurally characterized: in particular, [Cu(2H)I] [Cu(2)]2. Hydrogenation the latter species afforded trimetallic hydride [Cu3(2)2(μ-H)] or, presence BEt3, [Cu(2H)(HBEt3)]. Their formation evidences transient [Cu(2H)H] formed by hydrogenolysis Cu–N bond [Cu(2H)(HBEt3)] behaves like complex inserts CO2 ...