We report solid-state 25Mg NMR, X-ray crystallographic, and quantum-mechanical calculation results for bis(pyridine)(5,10,15,20-tetraphenylporphyrinato)magnesium(II), Mg(TPP)·Py2. Mg(TPP)·Py2 crystallizes in the triclinic form, in the space group P1. The unit cell parameters are: a = 9.6139(13) Å, b = 11.0096(16) Å, c = 11.8656(15) Å; α = 102.063(3)°, β = 103.785(3)°, γ = 114.043(2)°; Z = 1. Th...

An electron spm echo modulation frequency analysis of P*-860 is performed in 14N chromatophores of RhodospiMhn ncbrum, and in “‘N substituted reaction centers from Rhodopseudomonas spheeroides 2.4.1, For the 14N matcnal two sets of nuclear quadrupole parameters are obtained. From the frequencies found for 15N reaction centers the perpendicular, paraIM and isotropic hypcrfime coupling constants ...

The nuclear quadrupole coupling constant was calculated as a function of inter nuclear distance for nine quadrupolar nuclei in eight diatomic molecules by the STO 321G method. From the value of the field-gradient and its first and second derivatives the vibrational dependence of the coupling constants were calculated and shown to compare satisfactorily with experiment. The behaviour of the fiel...

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

The far-infrared vibration-rotation spectrum of the out-of-plane DC1 bending band of Ar2-DC1 is observed around 36.0cm -1. The experimental bending frequency, rotational constants and hyperfine coupling constants are compared with the results of calculations employing both pairwise-additive and non-additive interaction potentials. As found previously for Ar2-HC1, there are substantial discrepan...

The electric quadrupole coupling constant of the 31Al ground state is measured to be νQ = ∣

Proton and oxygen-17 nmr relaxation rates of C D 3 1 7 O H as well as deuteron nmr relaxation rates of C H 3 O D were measured in mixtures with carbon tetrachloride at different compositions and temperatures. By varying the 1 0-content different contributions to the proton relaxation rate could be separated and from the 1 7 0 H dipolar interaction contribution the correlation time of the O H bo...

By single crystal C1-NQR Zeeman spectroscopy, the five independent C1 nuclear quadrupole coupling tensors in a-parachloral, (Cl3CCHO)3, have been studied at 24 ± 2 °C. The directions of the electric field gradient (EFG) tensor components have been determined. The principal axes are within ± 0.8° parallel to the C-Cl bond directions found by X-ray diffraction. Very small asymmetry parameters in ...

The normalized elimination of the small component (NESC) method is a Dirac-exact relativistic method that leads to reliable first order response properties such as contact densities, Mössbauer shifts, electric field gradients, quadrupole coupling constants, or hyperfine structure constants for heavy atoms. In this review, the calculation of these hyperfine parameters with a NESC analytical deri...

The quadrupole splittings in the deuterium NMR spectrum from single crystals of deuterated sodium Perchlorate monohydrate, NaC104-D20, have been measured at 25 °C and — 55 °C. At room temperature, the 180° flip frequency of the D20 molecules is large compared to the difference between the splittings for the two deuterons. The average quadrupole coupling constant (e2 q Q/h) and asymmetry paramet...