in this research at the first, xylometazoline hydrochloride drug (xy) and its fullerene connected form (fxy) were optimized. natural bond orbital (nbo) calculations for these compounds were carried out at the b3lyp/6-31g* quantum chemistry level, in the gas phase and the liquid phase. these calculations can be performed at different accuracy levels depending on the aim of the theoretical study....

in this research at the first, captopril drug (ca) and its fullerene connected form (fca) wereoptimized. natural bond orbital (nbo) calculations for these compounds were carried out at theb3lyp/6-31g quantum chemistry level, in the gas phase and the liquid phase. these calculations canbe performed at different accuracy levels depending on the aim of the theoretical study [1]. forinstance, densi...

in this work, the optimization calculations were carried out on quetiapine hemifumarat, 4, and its analogues, 1-5. these calculations were carried out using the b3lyp/6-31g(d) level of theory. the dft calculations clarified a boat structure for dibenzothiazepine moiety of the molecule which piperazine moiety has a chair conformation. thermal energies (e), enthalpies (h), and free energies (g) o...

geometrical structure, nuclear magnetic resonance (n1,1it) chemical shielding tensors, and chemical shiftsof silicon and carbon nucler are investigated for twn infinite size zigzag and armchair single-walled siliconcarbide nanotabes (sicnts). geometrical structures of sients, sit bonds and bond angles of st and cvertices in both zigzag and armchair nanotubes, indicate that bond lengths are appr...

geopolymer cement (inorganic polymeric binder) based on natural pozzolan are investigated. SiOof activator and total molar ratios of Nacomposition exhibiting the highest 28-day compressive strength. Mixtures exhibiting the highest compressive strength were studied for their molecular structure using laboratory technique of Fourier transform infrared spectroscopy.Results obtained confirm that ch...

Supported catalysts synthesized via the interaction of Mg(OEt)2 with TiCl4 in the presence or absence of an internal stereoregulating donor (di-n-butyl phthalate), with different solvents (chlorobenzene, n-undecane, n-heptane) at different titanation temperatures have been studied by a set of physicochemical methods. Data on the chemical composition, X-ray structure and pore structure of these ...