The Dopamine has been studied theoretically at the B3LYP/6-31G* level were performed in gasphase. We calculated physical parameters like atomic charges, energy (=>), asymmetry parameter(?), chemical shift @iso, dipole moment and isotropic NMR determinant and in this work we usedGaussian 03 at NMR and calculation by using B3LYP methods with 6-31G* basis set.

in this research at the first enalapril drug and its fullerene derivative were optimized. nbo calculations and nmr for the complexes 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 potential (µ ), chemical hardness (η), the coefficients of hybrid bonds (π,...

A procedure based on multiple quantum two-dimensional nuclear magnetic resonance spectroscopy is described for generation of 1H--15N chemical shift correlation maps. The method is used to obtain 15N chemical shifts for the exchangeable imino protons in 1H--15N units of site-specifically labeled Escherichia coli tRNAMetf in water. The high sensitivity and excellent chemical shift dispersion of t...

Metallacyclobutanes are an important class of organometallic intermediates, due to their role in olefin metathesis. They can have either planar or puckered rings associated with characteristic chemical and physical properties. Metathesis active metallacyclobutanes have short M-Cα/α' and M···Cβ distances, long Cα/α'-Cβ bond length, and isotropic 13C chemical shifts for both early d0 and late d4 ...

In the present work, the ZORA spin-orbit Hamiltonian, in conjunction with the gauge including orbital (GIAO) method based on DFT theory has been used to calculate 195Pt chemical shift of 195PtClxBr(6-x)(2-) complexes. Excellent agreement with experiments has been obtained for calculations bearing on optimized geometries and all electrons triple zeta + polarization (TZP) STO basis sets: the rela...

Using the Computational methods, the interaction effect  of Glutamine Amino acid on Graphene was investigated. For this purpose, the Density Functional Theory) DFT (in the ground state of 6-31G was used, and the interaction effects of Glutamine on Graphene was investigated through attachment to two different base positions. Different parameters such as energy levels, the amount of Chemical Shif...

It has been shown that the acetamido methyl protons of N-acetyl-D-glucosamine undergo a chemical shift to higher fields in their proton magnetic resonance spectrum when the inhibitor is bound to lysozyme. The observed chemical shift in the presence of the enzyme is different for the CP and /3-anomeric forms of Z-acetamido-Z-deoxy-D-glucopyranose indicating either a difference in the afhnity of ...

Hyperpolarized metabolic imaging is a growing field that has provided a new tool for analyzing metabolism, particularly in cancer. Given the short life times of the hyperpolarized signal, fast and effective spectroscopic imaging methods compatible with dynamic metabolic characterizations are necessary. Several approaches have been customized for hyperpolarized (13)C MRI, including CSI with a ce...

DOR and MQMAS NMR techniques were applied in the high field of 17.6 T to the study of several oxygen-17 enriched zeolites with the ratio Si/Al = 1. The tendency that the isotropic chemical shift of the O NMR decreases with increasing bond angle (or s-character of the oxygen hybrid orbital) was confirmed by this study. A quite linear correlation exists for the oxygen sites in the zeolites A and ...