Magnesium oxide nanotubes of finite length are investigated by the Density Functional Theory (DFT) at the B3LYP/6-31G (d) level. The (6, 0) zigzag and (4, 4) armchair of MgO nanotubes were considered and nuclear magnetic resonance properties including isotropic and anisotropic chemical shielding parameters (CSI and CSA) were calculated for 25Mg and 17O atoms of the optimiz...

In this investigation, the structural, electronic properties, 13C and 1H NMR parameters and firsthyperpolarizability of Z-Ligustilide were explored. As well, the solvent effect on structural parameters, frontier orbital energies, electronic transitions, and 13C and 1H NMR parameters was illustrated based on Polarizable Continuum Model (PCM).These consequences specify that the polarity of solven...

Low-temperature (6)Li, (13)C, and (15)N NMR spectroscopies reveal that mixtures of n-BuLi and (1R,2S)-R'(2)NCH(R)CH(Ph)OLi (ROLi; R = Ph or Me; R'(2)N = pyrrolidino or Me(2)N) in THF/pentane afford a (n-BuLi)(3)(ROLi) (3:1) mixed tetramer and a C(2)-symmetric (n-BuLi)(2)(ROLi)(2) (2:2) mixed tetramer depending on the proportions of the reactants. The corresponding (n-BuLi)(ROLi)(3) (1:3) mixed ...

tetrahydrobenzo[b]pyran derivatives 1 were utilized for the synthesis of several new pyrano[2,3-d]pyrimidine derivatives 2. compound 2 was obtained in the presence of ac2o/h2so4 (as a catalyst) and was confirmed by spectroscopic data such as ir, 1h nmr and 13c nmr. ab initio calculation was carried out to study geometric optimization, thermodynamic parameters, aromaticity and dynamic process of...

A recently developed method to calculate singlet and triplet gauge-origin]independent magnetic properties of solvated molecules is applied to the study of those parameters that determine an observed nuclear magnetic resonance signal: the magnetizability, the nuclear shieldings, and the indirect spin]spin coupling constants. The solvent is represented by a dielectric medium and the electronic st...

Magnesium oxide nanotubes of finite length are investigated by the Density Functional Theory (DFT) at the B3LYP/6-31G (d) level. The (6, 0) zigzag and (4, 4) armchair of MgO nanotubes were considered and nuclear magnetic resonance properties including isotropic and anisotropic chemical shielding parameters (CSI and CSA) were calculated for 25Mg and 17O atoms of the optimiz...

magnesium oxide nanotubes of finite length are investigated by the density functional theory (dft) at the b3lyp/6-31g (d) level. the (6, 0) zigzag and (4, 4) armchair of mgo nanotubes were considered and nuclear magnetic resonance properties including isotropic and anisotropic chemical shielding parameters (csi and csa) were calculated for 25mg and 17o atoms of the optimized structures for the ...