: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Developing artificial hydrolytic metalloenzymes by a unified mechanistic approach

Multiplicity of metal ion binding patterns to nucleobases

Phosphate-metal ion interactions of nucleotides and polynucleotides sugar-metal ion interactions dichotomy of metal ion binding to N1 and N7 of purines general conclusions from sold state studies of nucleotide-metal ion complexes solution studies of nucleotide-metal ion complexes - isomeric equilibria stacking interactions involving nucleotides and metal ion complexes the effect of metal ions on hydrolytic reactions of nucleotides and their phosphoesters metal complexes of sulfur-containing purine derivatives mechanistic insight from kinetic studies on the interaction of model palladium (II) complexes with nucleic acid components platinum (II)-nucleobase interactions - a kinetic approach NMR studies of oligonucleotide-metal ion interactions metal ion interactions with DNA - considerations on structure, stability and effects from metal ion binding electron transfer reactions through the double helix the role of metal ions in ribozymes ternary metal-nucleic acid base-protein complexes metal responsive gene regulation and the zinc metalloregulatory model the role of iron-sulfur proteins in gene regulation current status of structure-activity relationship of platinum anticancer drugs - activation of the trans-geometry cisplatin and derived anticancer drugs - mechanism and current status of DNA binding proteins that bind to and mediate the biological activity of platinum anticancer drug-DNA adducts interactions of metallopharmaceuticals with DNA.

Interactions of metal ions with nucleotides and nucleic acids and their constituents

The secular determinants obtained in the previous paper are solved for the energy levels which are important in the absorption spectra of the normal complex ions, leaving the crystalline field strength as a parameter. The values of B and C (Racah's parameters) there needed are determined from the observed spectra of free ions or in some cases by extrapolation. The f -values of the transitions which connect the energy levels calculated are estimated and compared with the observed intensities. The difference of the spectral width among absorption bands and lines is also considered using the energy diagram obtained. Following the assignments determined by the above considerations, the calculated positions of lines and bands are rather in good agreement with the experimental data in divalent ions [MX 6 ] 2+ (M=Cr, Mn, Fe, Co, Ni), when we adjust the crystalline field parameter D q suitably. In trivalent ions [MX 6 ] 3+ (M=Ti, V, Cr, Mn, Fe), it is necessary besides the adjustment of D q to use smaller values ...

On the absorption spectra of complex ions. II

Squarato-Bridged Copper(II) Complexes

Synthesis, crystal structures, spectral, magnetic and thermal properties of 1-D polymeric dicyanamido-metal(II) complexes

Polynuclear dicyanamido copper(II) and nickel(II) complexes

A novel series of polypyridyl adducts, [Sm(ntfa)3(NN)] (2–4), with ntfa = 4,4,4-trifluoro-1-(naphthalen-2-yl)-1,3-butanedionate, NN = 2,2′-bipyridine (bipy), 4,4′-dimethyl-2,2′-bipyridine (4,4′-Me2bipy), and 5,5′-dimethyl-2,2′-bipyridine (5,5′-Me2bipy) were synthesized from the precursor complex [Sm(ntfa)3(MeOH)2] (1) and the corresponding pyridyl ligands. Single X-ray crystallography showed that the complexes displayed 8-coordinated geometry. The solid pyridyl adducts 2–4 exhibited emission of luminescence in the NIR and visible regions with close quantum yields (QY = 0.20–0.25%). The magnetic data of 1–4 showed larger values than those expected for magnetically noncoupled Sm(III) complexes in the 6H5/2 ground state, with no saturation on the applied high magnetic field static at a temperature of 2 K.

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Magnetic and Luminescence Properties of 8-Coordinated Pyridyl Adducts of Samarium(III) Complexes Containing 4,4,4-Trifluoro-1-(naphthalen-2-yl)-1,3-butanedionate

Etude des reactions de trpn Co(OH)(OH 2 ) 2+ avec ATP libre et complexe et des reactions ulterieures des complexes formes. On suggere plusieurs mecanismes

Adenosine 5′-triphosphate (atp) hydrolysis promoted by the highly reactive hydroxoaquo (3,3′,3“-triaminotripropylamine)cobalt(iii) ion. patterns of reactivity and mechanistic considerations

Salah S. Massoud

Papers

Squarato-Bridged Copper(II) Complexes

Synthesis, crystal structures, spectral, magnetic and thermal properties of 1-D polymeric dicyanamido-metal(II) complexes

Polynuclear dicyanamido copper(II) and nickel(II) complexes

Magnetic and Luminescence Properties of 8-Coordinated Pyridyl Adducts of Samarium(III) Complexes Containing 4,4,4-Trifluoro-1-(naphthalen-2-yl)-1,3-butanedionate

Adenosine 5′-triphosphate (atp) hydrolysis promoted by the highly reactive hydroxoaquo (3,3′,3“-triaminotripropylamine)cobalt(iii) ion. patterns of reactivity and mechanistic considerations