Ab Initio-Based Global Potential Energy Surface and Reaction Dynamics for HS + C.

Dynamics of the reaction of hydrogen sulfide, HS(), with ground-state atomic carbon, C(), was investigated over the interpolated ab initio-based potential energy surface using the quasi-classical trajectory (QCT) simulation. The reaction probability and total reactive cross section were calculated at a wide range of collision energies from 2.6 to 78.

A new mononuclear zinc(II) complex: Crystal structure, DNA- and BSA-binding, and molecular modeling; in vitro cytotoxicity of the Zn(II) complex and its nanocomplex.

A new mononuclear Zn(II) complex, [Zn(Mebpy)](PF)·DMF (Mebpy = 4,4'-dimethyl-2,2'-bipyridine), has been synthesized and fully characterized. Binding studies of the Zn(II) complex with fish sperm DNA (FS-DNA) and bovine serum albumine (BSA) were investigated using cyclic voltammetry, UV-Vis and fluorescence spectroscopies. The results showed that the majority of the interaction modes between the Zn(II) complex and DNA is a combination of the electrostatic and minor groove bindings, and the microenvironment of three aromatic amino acids residues is changed due to the interaction of the Zn(II) complex with BSA.

The first palladium(iv) aryldiazenido complex: relevance for C-C coupling.

Overall two-electron oxidative addition of the aryldiazonium cation para-methoxybenzenediazonium (pmbd) to [(Tp*)PdMe] (Tp* = hydridotris-(3,5-dimethylpyrazolyl)borate) produces the first characterized palladium(iv) aryldiazenido complex, [(Tp*)PdMe(pmbd)] (pmbd = para-methoxybenzenediazenido). Thermolysis in benzene forms a mixture of products that contains [(Tp*)PdMe] and the C-C coupled product, 4,4'-dimethoxybiphenyl. The use of acetone as the thermolysis solvent changes the product distribution towards the formation of anisole.

Preparation, characterization and solid-state emission of metal complex-cloisite nanohybrids (MC-C, M = Ru (II) and Cu (II)).

The presence of Na(+) in the Cloisite Na(+) mineral allows modification of its interlayer space to achieve a better compatibility with the host matrix and ion-exchange with a cationic metal complex. The aim of this research is to prepare two new metal complex-Cloisite (MC-C) nanohybrids using reaction of Cloisite Na(+) with the cationic Ru (II) and Cu (II) complexes, [Ru (tpy) 2] (2+) and [Cu (Pir) (phen) (H2O) 2](+), in an aqueous solution for the first time. The X-ray diffraction (XRD) analysis of the modified clays has shown an increase in its interlayer distance as compared to the unmodified Cloisite Na(+).