A DFT study of the electronic properties of ansa-titanocene dichloride is reported. Molecular orbital analysis, polarizability, hyperpolarizability, thermodynamic analysis and natural bond orbital (NBO) theory are the main aim of the present research. The computed structural parameters show a good agreement with the similar experimental results. The calculated HOMO and LUMO energies show that c...

The Raman spectrum of cyclosporin-A has been recorded in the solid phase. The conformation of the molecule has been discussed on the basis of Raman data. It has been concluded that in agreement with X-ray data, cyclosporin-A molecule has an antiparallel P- pleated sheet conformation. It may have some reverse P- turn structure in what has been assigned to a random coil conformation.

We have performed a density functional theory investigation on the structural and electronic properties of pristine and Nitrogen-doped TiO2 anatase nanoparticles as the adsorbents for removal and degradation of hydrazine molecules in the environment. We have presented the most stable adsorption configurations and examined the interaction of hydrazine molecule with these doped and undoped nanopa...

The purpose of this research is to provide a deeper understanding of the planar high- symmetry configuration instability. In the ideal case, the distortion corresponds to the movements of nuclei along normal modes that belong to non-totally symmetric irreps of the high symmertry (HS) point group of molecule. The analysis of the structural distortion from the HS nuclear arrangements of the JT ac...

We review the results of our recent experimental and theoretical studies gas-phase ion-molecule reactions involving He+ ion at low collision energies (Ecoll), in kB⋅(0 – 40) K range. To avoid heating ions by stray electric fields, are studied within orbit a Rydberg electron. reach down to ~0 employing merged-beam setup. In case molecule with dipole moment (e.g., ammonia), we observe strong enha...

Graft copolymers of acrylamide on carboxymethyl cellulose (d.s 0.4-0.5) were prepared by the use of ceric ion, ceric ion/reductant molecule initiator systems in aqueous medium. The graft copolymers were characterized by IR spectroscopy. The extent of graft copolymerisation was measured in terms of grafted chains as a function of both ceric ion and ceric ion/reductant molecule concentrations. It...

Nitric oxide (NO) is a molecule required for many physiological functions, produced from L-arginine by NO synthases (NOS). It is a free radical, producing many reactive intermediates that account for its bioactivity. Sustained induction of the inducible form of NOS (iNOS) in chronic inflammation may be mutagenic, through NO-mediated DNA damage or hindrance to DNA repair, and thus potentially ca...

In order to elucidate the difference between nitramine energetic materials, such as RDX (1,3,5-trinitro-1,3,5-triazacyclohexane), HMX (1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane), and CL-20 (2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane), and their nonenergetic model systems, including 1,4-dinitropiperazine, nitropiperidine, nitropyrrolidine, and dimethylnitramine, both nanosec...