we have evaluated the nmr shielding tensors for active site of oxidized ayurin azurin is classified to atype i copper protein with et functionality. we have computed nmr shielding tensor at .133lyp and idlevels by usum 6-3ig basis set in the gas phase and in different solvents such as water, hmso,nitromethane, methanol, ethanol, acetone ,dicholoroethane. these solvents represent a wide range of...

The local response to an external magnetic field normal to the molecular plane of naphthalene and anthracene was investigated via current density and magnetic shielding density maps. The Biot-Savart law shows that the deshielding caused by pi-ring currents in naphthalene is stronger for alpha- than for beta-protons due to geometrical factors. The shielding tensor of the carbon nuclei in both mo...

Nuclear magnetic resonance is the most important form of molecular spectroscopy in chemistry and biochemistry but it is normally blind to chirality. It was predicted in 2004 that precessing nuclear spins in chiral molecules in a liquid in a strong magnetic field induce a rotating electric polarization that is of opposite sign for enantiomers. This polarization arises from the distortion of the ...

Hydrogen bonding of DPPE with water that surrounded of membrane, plays an important role in permeability ofmembrane that we were presented this matter with analysis of bond angles and torsion angles before and after ofadded water molecules.Interaction with water molecules causes some changes in the geometry of DPPE which were explained bythe contribution of zwitterionic form of DPPE molecule, a...

The 52.7 MHz deuteron (2H) solid state NMR spectra of benzene-d6 adsorbed on microcrystal­ line boron nitride and on two graphitized carbon blacks (Graphon and Sterling MT) were measured at temperatures between 75 and 120 K. Both on boron nitride and on the graphitized carbons the benzene molecules exhibit hexad axis rotation which is fast on the NM R time scale. From the spectra of benzene on ...

In the present work a set of formal relations connecting different approaches to calculate relativistic effects on magnetic molecular properties are proven. The linear response (LR) within the elimination of the small component (ESC), Breit Pauli, and minimal-coupling approaches are compared. To this end, the leading order ESC reduction of operators within the minimal-coupling four-component ap...

From the high-resolution L9F NMR spectrum of single crystal S}W-C6C13F3 its chemical shift shielding tensor is determined. The most shielded direction lies perpendicular to the molecular plane and the least shielded one in the molecular plane perpendicular to the C-F bond. The most (CT33) and least (an) shielded components change significantly in going from 5vw-C6H3F3 and JJW-C6C13F3 to C6F6 wh...

We have evaluated the NMR shielding tensors for active site of oxidized ayurin Azurin is classified to atype I copper protein with ET functionality. We have computed NMR shielding tensor at .133LYP and IDlevels by usum 6-3IG basis set in the gas phase and in different solvents such as water, HMSO,Nitromethane, methanol, ethanol, acetone ,dicholoroethane. These solvents represent a wide range of...

The direct ~recomputation of two-electron integrals! implementation of the gauge-including atomic orbital ~GIAO! and the CSGT ~continuous set of gauge transformations! methods for calculating nuclear magnetic shielding tensors at both the Hartree-Fock and density functional levels of theory are presented. Isotropic C, N, and O magnetic shielding constants for several molecules, including taxol ...