-
[show abstract]
[hide abstract]
ABSTRACT: The vibrational spectra of mixed cyanide-halide complexes, M(CN)4X 2 2- and M(CN)5X2- (M=Pt and Pd; X=F, Cl, Br and I), have been systematically investigated by ab initio RHF, B3LYP and MP2 methods with LanL2DZ and SDD basis sets. The calculated vibrational frequencies of platinum complexes are evaluated via comparison with the experimental values. In the infrared frequency region, the C--N stretching vibrational frequencies calculated at B3LYP level with two basis sets are in good agreement with the observed values with deviations, -16-4 cm(-1) for Pt(CN)4X 2 2- and -18 to -2 cm(-1) for Pt(CN)5X2-. However, in far-infrared region, the results obtained at RHF level are better than those calculated at B3LYP and MP2 levels. For RHF/SDD method, the deviations for Ptz.sbnd;X and Ptz.sbnd;C stretching vibrational frequencies are -14-1 and -12 to -2 cm(-1) in the complex Pt(CN)4X2 2-, -19 to -11 and -15-14 cm(-1) in the Pt(CN)5X2- complex, respectively. The vibrational frequencies of palladium(IV) and some platinum(IV) complexes that have not been experimentally reported are predicted.
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 03/2003; 59(3):493-509. · 2.10 Impact Factor
-
[show abstract]
[hide abstract]
ABSTRACT: In the centrosymmetric title complex, [Mn(C(7)H(8)N(2)O(2))(4)(H(2)O)(2)](ClO(4))(2), the Mn(II) ion is in an octahedral environment, with the equatorial plane being defined by the O atoms of four monodentate carboxylate groups, and the octahedron being completed by two trans-coordinated water molecules. There are intramolecular hydrogen bonds between the coordinated water molecules and the non-coordinated O atoms of the carboxylate groups. Hydrogen bonds between the amino groups and the carboxylate groups of neighbouring molecules generate a layered hydrogen-bonded network.
Acta Crystallographica Section C Crystal Structure Communications 04/2002; 58(Pt 3):m188-9. · 0.52 Impact Factor
-
[show abstract]
[hide abstract]
ABSTRACT: The far-infrared spectra of palladium(II) and platinum(II) halide anions, MX42− and M2X62−, have been systematically investigated by ab initio restricted Hartree–Fock (RHF) and density functional B3LYP methods with LanL2MB, LanL2DZ and SDD basis sets. The optimized geometries, calculated vibrational frequencies and Far-IR intensities are evaluated via comparison with the experimental values. The vibrational frequencies, calculated by two methods with different basis sets, are compared to each other. The effect of the methods and the basis sets used on the calculated vibrational frequencies are discussed. Some vibrational frequencies of palladium(II) and platinum(II) halides are also predicted.
Journal of Molecular Structure: THEOCHEM.
-
[show abstract]
[hide abstract]
ABSTRACT: Calix[4]arene–porphyrin and its Palladium(II) and Zinc(II) complexes are synthesized and studied at air/water interface and in Langmuir–Blodgett film. Their properties are measured by pressure–area isotherm, UV–Visible and Fourier transform infrared spectroscopy. Molecular geometry of the calix[4]arene–porphyrin compound is optimized at ab initio RHF/STO-3G level. UV–Visible spectra of the three compounds confirm that the π–π interaction of porphyrin moieties induces H-aggregation of the calix[4]arene–porphyrin and its Palladium complex and J-aggregation of its Zinc complex in Langmuir–Blodgett film. The ordering of alkyl chain for the three compounds is discussed based on infrared data, which is confirmed by their pressure–area isotherms at aqueous subphase.
Thin Solid Films 413:224-230. · 1.89 Impact Factor
