195pt and 1h nmr has been used to show that addition of chlorine and bromine to [pt(cn)4]2_ in presence of perchloric acid in water results in cyanide and water scrambling with formation of eleven complexes of the type [pt(cn)4-ncl(h2o)n+1](n-1)+ (n=0, 1, 2, 3, 4). addition of nbu4oh to this solution gives (nbu4)2[pt(cn)4cl(oh)]. nmr measurements in acetone also show cyanide and hydroxyl group ...

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.

the methamphetamine has been studied theoretically at the mp2 [1]/6-31g[2] level in gas phase.methamphetamine has been investigated via nmr, frequencies calculation and nbo analysis. thestructure of methamphetamine was designed primarily using of chem. bio draw and it geometry hasbeen optimized at the mp2/6-31g computational level. the present work consists the study of themethamphetamine repor...

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...

Over the past decade, the chemical behavior of flavonoids as antioxidants has become the subject ofintense experimental research. In this paper, we use a quantum-chemical approach to shed light on thereactivity of four poly phenols, Benzoic acid, vanilic acid, gallic acid and flavone . In order to establishthe most efficient theoretical methodology, different methods, either Hartree—Fock-based ...

The 6 3 Cu nuclear transverse relaxation rates have been measured in the normal state on both square and pyramidal C u 0 2 planes in HgBa 2 Ca 2 Cu 3 O s + 8 with Tc = 133 K. The Gaussian component of the spin-echo decay rate, (1/T2G), for both sites increases with decreasing temperature, followed by a peak around T* ~ 150 K, indicating that the spin correlation becomes stronger with decreasing...

Reactions of the aminoiminophenols 2-((2-(dimethylamino)ethylimino)methyl)phenol (HL(1)) or 2-{(3-(dimethylamino)propylimino)methyl}phenol (HL(2)) with nickel(II) chloride, K(2)[PtCl(4)] or copper(II) acetate in alcoholic solution, in the absence or in the presence of sodium azide, afford the corresponding new mononuclear complexes [M(L(1))(X)(H(2)O)(n)] [M = Ni, X = Cl(-), n = 2 (); M = Ni, X ...

Series of polynuclear diorganotin(IV) complexes with di-halogenbenzohydroxamate ligands (substituents=2,4-Cl(2), 2,4-F(2), 3,4-F(2), 2,5-F(2), 2,6-F(2)), formulated as the polymeric [R(2)SnL](n)a (1:1) and the tetranuclear [R(4)Sn(2)(HL)(2)(L)](2)b (2:3) (HL=arylhydroxamate), were prepared and characterized by FT-IR, (1)H, (13)C, (119)Sn NMR spectroscopies, elemental analyses and melting point ...