While most metallic elements across the Periodic Table form stable chelating β-diketiminato complexes, examples of Au(I) are conspicuous by their absence. We report here the reaction of K[HC(F(3)CC=NR)(2)] with AuCl(PPh(3)) which provides a rare example of a thermally stable gold(I) diketiminato complex, (Ph(3)P)Au[RN=C(CF(3))CH(CF(3))C=NR] [R = 3,5-C(6)H(3)(CF(3))(2)]. The complex is highly fl...

The thermodynamical stability of free, pristine gold clusters at finite temperature, and of cluster+ligands complexes at finite temperature and in the presence of an atmosphere composed of O2 and CO, is studied employing parallel tempering and ab initio atomistic thermodynamics. We focus on Au13, which displays a significant fluxional behavior: Even at low temperature (100 K) this cluster exhib...

Ab initio electronic structure calculations on several low-lying valence states of B, have been carried out using correlation-consistent polarized valence double-zeta basis sets and completeactive-space self-consistent field treatments of electron correlation. Stable triangular structures, linear structures, and Jahn-Teller unstable structures are all observed. Equilibrium geometries, energies,...

Synthesis, structural and characterization data are provided for Pt(II) and Ir(III) complexes cyclometalated with 2-(corannulene)pyridine (corpy), (corpy)Pt(dpm) and (corpy)Ir(ppz)2 (dpm = dipivaloylmethanato, ppz = 1-phenylpyrazolyl). A third compound, (phenpy)Ir(ppz)2 (phenpy = 2-(5-phenanthryl)pyridyl), was also prepared to mimic the steric bulk of (corpy)Ir(ppz)2. X-ray analysis reveals bow...

The well-studied benzene dimer radical cation, which is prototypical for this class of species, has been reinvestigated computationally. Thereby it turned out that both the σ-hemibonded and the half-shifted sandwich structures of the benzene dimer cation, which had been independently proposed, represent stationary points on the B2PLYP-D potential energy surfaces. However, these structures belon...

Lithium cation is the charge carrier in lithium-ion battery. Electrolyte solution in lithium-ion battery is usually based on mixed solvents consisting of polar carbonates with different aliphatic chains. Despite various experimental evidences indicating that lithium ion forms a rigid and stable solvation sheath through electrostatic interactions with polar carbonates, both the lithium solvation...

this study aims to design some dual-target anticancer candidates, capable to act as an alkylating agent as well as a thymidylate synthase (ts) inhibitor. the designed scaffold is a combination of nucleobase, amino acid and aziridine structures. the candidates are docked into ts and three dna double strand structures and evaluated based on their binding interaction energies and ligand efficienci...

A new tris-(2-aminoethyl)amine (TREN) capped tripodal Schiff base ligand has been developed by mimicking structural features of a natural siderophore, Bacillibactin, by substituting the catechol units with salicylaldehyde and employing amino acid as spacer. Synthesis of the ligand N-[2-[bis[2-[[2-[(2-hydroxyphenyl)methylamino]acetyl] amino]ethyl]amino]ethyl]-2-[(2-hydroxyphenyl)methylamino]...

The theory of Frame transformation relations between the states of Born Oppenheimer and the weak coupling approximations is developed for polyatomic molecules. The symmetry relations are a generalization of the frame transformation relations derived by Harter and Crogman for coupled rotor molecules. A key internal symmetry label (named “soul”) is defined so that it remains a constant label for ...

A full-dimensional quantum dynamics study is carried out for the highly fluxional H(5)(+) cation on a recent reference potential energy surface by using the multi configuration time-dependent Hartree method. With five equivalent light atoms and shallow barriers between various low-lying stationary points on the surface, the spectroscopic characterization of H(5)(+) represents a huge challenge f...