Search results for " spectroscopy"

Structural and bonding aspects in phosphorus chemistry-inorganic derivatives of oxohaloqeno phosphoric acids

1976

NMR Spectroscopic and quantum chemical characterization of the (E)- and (Z)- isomers of the penta-1,3-dienyl-2-cation

2003

Dilute solutions of the (E )− and (Z )− isomers of pent-1,3-dienyl-2-cations (1) were obtained from reaction of 4-chloro-1,2-pentadiene (2) with SbF5 in SO2ClF/SO2F2 at −135 °C using high-vacuum co-condensation techniques. The experimental NMR spectra of the mixture of the two isomers were compared with quantum chemical 13C NMR chemical shift calculations at HF-SCF, MP2, CCSD and CCSD(T) levels using MP2/tzp geometries. Quantum chemical shift calculations were performed with a tzp basis (9s5p1d/5s3p1d) for carbon and a dz basis (4s/2s) for hydrogen using gauge-including atomic orbitals (GIAOs). The HF-SCF calculations deviate significantly for the positively charged carbon atoms of the ally…

Crystal structures, infrared-spectra, and thermal behavior of calcium hydrogenselenite monohydrate, Ca(HSeO3)2 · H2O, and dicalcium diselenite bis(hy…

1986

Abstract Calcium hydrogenselenite monohydrate and dicalcium diselenite bis(hydrogenselenite) were synthesized and their crystal structures determined. Crystal data for Ca(HSeO3)2 · H2O: a = 6.911(2), b = 7.369(2), c = 6.739(2) A, α = 90.51(3)°, β = 90.93(3)°, γ = 107.46(2)°, V = 327.3(2) A3, space group P 1 (No. 2), dcalcd = 3.19 M gm−3, Z = 2, and R = 0.036 for 1503 reflections. Data for Ca2(HSeO3)2(Se2O5): a = 14.719(4), b = 7.059(2), c = 11.793(2) A, β = 117.96(2)°, V = 1082.3(4) A3, space group C2 c (No. 15), dcalcd = 3.52 Mg m−3, Z = 4, and R = 0.047 for 1251 reflections. Both structures form a three-dimensional network. The coordination polyhedron around calcium is a monocapped trigon…

Outer and inner coordination sphere chemistry of polyazacyclophane platinum(II) complexes. Crystal structure of [PtBr4]2(H4L1) · H2O (L1 = 2,6,9,13-t…

1997

Abstract The interaction of PtCl42− with the new azaparacyclophane 2,5,8,11-tetraaza[12]paracyclophane (L2) has been studied by 1H, 13C and 195Pt NMR spectroscopy. Three different complexes are detected as a function of pH, all of them presenting cis-arrangement of nitrogen donors and chloride anions. In the first one, formed at acidic pH, the central nitrogen atoms of the macrocyclic are coordinating to Pt(II) while the benzylic nitrogens remain protonated. Deprotonation of these nitrogens brings about a reorganisation of the complex, and the platinum is then coordinated by one benzylic nitrogen and the consecutive nitrogen in the macrocycle. This process can be monitored by NMR. Finally, …

New Regularization Method for EXAFS Analysis

2007

As an alternative to the analysis of EXAFS spectra by conventional shell fitting, the Tikhonov regularization method has been proposed. An improved algorithm that utilizes a priori information about the sample has been developed and applied to the analysis of U L3‐edge spectra of soddyite, (UO2)2SiO4⋅2H2O, and of U(VI) sorbed onto kaolinite. The partial radial distribution functions g1(UU), g2(USi), and g3(UO) of soddyite agree with crystallographic values and previous EXAFS results.

Resolving the Fundamentals of Magnetotransport in Metals with Ultrafast Terahertz Spectroscopy

2016

Using terahertz spectroscopy we directly resolved the fundamentals of spin-dependent conductivity in ferromagnetic metals. We quantified the differences in conduction by Fermi-level electrons with opposite spins on the sub-100 fs timescale of electron momentum scattering.

Theoretical electronic spectra of 2-aminopurine in vapor and in water

2006

The accurate quantum chemical CASSCF and CASPT2 methods combined with a Monte Carlo procedure to mimic solvation effects have been used in the calculation of the spectroscopic properties of two tautomers of 2-aminopurine (2AP). Absorption and emission spectra have been simulated both in vacuum and in aqueous environment. State and transition energies and properties have been obtained with high accuracy, leading to the assignment of the most important spectroscopic features. The lowest-lying 1 (,*) ( 1 La) state has been determined as responsible for the first band in the absorption spectrum and also for the strong fluorescence observed for the system in water. The combined approach used in …

The beta-decay of95Rb and97Rb

1983

Theβ-decay of 377 ms95Rb and 168ms97Rb has been thoroughly investigated by means ofγ-ray, conversion electron andβ-delayed neutron spectroscopy. More than 97% of theβ-decay to particle-bound states has been placed in level schemes of95Sr and97Sr. High-resolution neutron spectroscopic studies have allowed to extend the knowledge of the excitation spectra up to 9 MeV, respectively 10 MeV. The density of neutron-unbound levels in95Sr and97Sr has been derived from peak stripping analyses of the neutron spectra. Beta-strength functions (S β(E)) have been investigated in detail. They indicate that Gamow-Tellerβ-decay of both precursors is dominated by nuclear structure. The discovered pronounced …

Ni61Mössbauer study of the hyperfine magnetic field near the Ni surface

1987

$^{61}\mathrm{Ni}$ M\"ossbauer measurements have been performed at 4.2 K on spherical Ni particles covered with a protective layer of SiO, with average diameter of 500 and 50 \AA{}. The hyperfine magnetic field at $^{61}\mathrm{Ni}$ nuclei for 500-\AA{} particles has been found to be 78.3(4) kOe, compared with the field for Ni foil of 75.0(2) kOe. The small difference is due to the demagnetization and dipolar fields in 500-\AA{} particles. The spectrum of 50-\AA{} particles has a surface component with the corresponding value of the hyperfine magnetic field of 40.3(5.4) kOe. This strongly indicates that, in accordance with recent theoretical studies, there is a decrease of the hyperfine mag…

A comprehensive study of structure and properties of nanocrystalline zinc peroxide

2022

Abstract Nanocrystalline zinc peroxide (nano-ZnO2) was synthesized through a hydrothermal process and comprehensively studied using several experimental techniques. Its crystal structure was characterized by X-ray diffraction, and the average crystallite size of 22 nm was estimated by Rietveld refinement. The temperature-dependent local environment around zinc atoms was reconstructed using reverse Monte Carlo (RMC) analysis from the Zn K-edge X-ray absorption spectra. The indirect band gap of about 4.6 eV was found using optical absorption spectroscopy. Lattice dynamics of nano-ZnO2 was studied by infrared and Raman spectroscopy. In situ Raman measurements indicate the stability of nano-ZnO…