to calculation non-bonded interaction of the [cocl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride b18n18 nano ring. thus, the geometry of b18n18 nano ring has been optimized by b3lyp method with epr-ii (electron paramagnetic resonance) basis set and geometry of the [cocl6]3- complex has been optimized at b3lyp method with aldrich’s vtz basis set and stuttgart rsc 1...

in this research, the magnetite nanoparticles (fe304) were prepared by coprecipitation of fe- andginger is a well known spice and flavoring agent which has also been used in traditional medicine inmany countries. ginger contains essential oils including gingerol and zingiberene. it also containspungent principles such as zingerone, and shogaol. in the paper six theoretical methods were used toc...

In this research at the first Metoprolol drug and its fullerene derivative were optimized. Natural bond orbital (NBO), nuclear Indepndent chemical shift (NICS) and finally IR calculations, for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level. Different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of HOMO/LUMO, chemical...

The purpose of this study was to evaluate the presence of chemical-shift artifacts on cranial MR and to illustrate the interrelationship among chemical-shift artifacts, variable acquisition parameters, and field strength. Measurements of chemical-shift artifacts were performed on scans obtained from a volunteer imaged in a 1.5-T General Electric system at bandwidths of 8, 16, and 32 kHz, using ...

The public archives containing protein information in the form of NMR chemical shift data at the BioMagResBank (BMRB) and of 3D structure coordinates at the Protein Data Bank are continuously expanding. The quality of the data contained in these archives, however, varies. The main issue for chemical shift values is that they are determined relative to a reference frequency. When this reference ...

the nmr spectra of azo dyes, 5-arylazobarbituric (5a-g), 5-arylazo-1,3-dimethylbarbituric(6a-g) and 5-arylazothiobarbituric acids (7a-g) were studied in dmso-d6 in differentconcentrations. an intramolecular hydrogen bond was observed and indicating that thehydrazone forms is mostly predominant. the peak of the hydrazone proton was severelybroadened and its chemical shift appeared at down field ...

A combination of solid state 1H NMR chemical shift measurements and empirical chemical shift calculations has been used to interpret 1H solid state chemical shifts of a model peptide (Ala-Gly)15 for the crystalline domain of Bombyx mori silk fibroin in silk I and silk II structures, including a treatment of both intra- and intermolecular arrangements. Silk I and silk II are the structures of si...