<Superscript>1</Superscript>H and<Superscript>13</Superscript>C chemical shift assignments and stereochemistry of matrine and oxymatrine

Matrine and oxymatrine were extracted fromSophora flavescens, and their¹H and¹³C nuclear magnetic resonances (NMR) were unambiguously assigned by a combination of different two-dimensional 2-D¹H-¹³C and¹H-¹H correlation experiments of HMQC, HMQC-TOCSY and MAXY. The technique of using those experiments to make the assignment of the heavily overlapped spectrum is demonstrated. The coupling constants of matrine were measured by 2-DJ-resolved spectrum and 1-D spectra extracted from the slices of 2-D MAXY spectrum. The stereochemistry of the titled compounds was established from the NMR spectroscopy.     

Structure of low-lying <Superscript>12</Superscript>C resonances

The hyperspherical adiabatic expansion is combined with complex scaling and used to calculate low-lying nuclear resonances of ¹²C in the 3α model. We use Ali-Bodmer potentials and compare results for other potentials α-α with similar ⁸Be properties. A three-body potential is used to adjust the ¹²C resonance positions to desired values extending the applicability of the method to many-body systems decaying into three α-particles. For natural choices of three-body potentials we find 14 resonances below the proton separation threshold, i.e. two 0⁺, three 2⁺, two 4⁺, one of each of 1^±, 2^-, 3^±, 4^-, and 6⁺. The partial-wave decomposition of each resonance is calculated as a function of the hyperradius. Strong variation is found from small to large distance. The connection to previous experimental and theoretical results is discussed and agreements as well as disagreements are emphasized.     

Resonance assignment of<Superscript>13</Superscript>C−<Superscript>15</Superscript>N-labeled snake neurotoxin II from<Emphasis Type="Italic">Naja oxiana</Emphasis>

Neurotoxin II fromNaja oxiana venom is a short-chain snake curaremimetic neurotoxin containing four disulfide bonds. We obtained¹³C-¹⁵N-labeled neurotoxin II to study its internal dynamics and surface properties with atomic resolution. The recombinant protein has the native spatial structure and is biologically active. The nearly complete assignment of¹H,¹³C and¹⁵N resonances for neurotoxin II was obtained by heteronuclear triple-resonance nuclear magnetic resonance spectroscopy. Analysis of the secondary chemical shifts of the¹H^α,¹³C^α,¹³C^β and¹³CO nuclei reveal their strong correlation with the protein secondary structure.     

Evolution of Airy structure in <Superscript>12</Superscript>C(<Superscript>12</Superscript>C, <Superscript>12</Superscript>C)<Superscript>12</Superscript>C between 5 and 10 MeV/A

We investigate the properties of a global optical potential, which describes the ¹²C + ¹²C elastic-scattering data between 70 and 130 MeV, within the nearside/farside and barrier-wave/internal-wave decomposition techniques. Particular emphasis is laid on the discussion of the incomplete absorption features of this system, and especially on the properties of the Airy minima which are observed in the experimental excitation function. The complicated angular and energy evolution of the data is explained in terms of the interference of a small set of scattering subamplitudes with a much simpler behavior.Received: 2 September 2003, Revised: 25 September 2003, Published online: 5 February 2004PACS: 24.10.-i Nuclear reaction models and methods - 24.10.Ht Optical and diffraction models - 25.70.Bc Elastic and quasielastic scattering     

Raman spectroscopy of isotopically pure (<Superscript>12</Superscript>C, <Superscript>13</Superscript>C) and isotopically mixed (<Superscript>12.5</Superscript>C) diamond single crystals at ultrahigh pressures

The Raman scattering by isotopically pure ¹²C and ¹³C diamond single crystals and by isotopically mixed ^12.5C diamond single crystals is studied at a high accuracy. The studies are performed over a wide pressure range up to 73 GPa using helium as a hydrostatic pressure-transferring medium. It is found that the quantum effects, which determine the difference between the ratio of the Raman scattering frequencies in the ¹²C and ¹³C diamonds and the classical ratio (1.0408), increase to 30 GPa and then decrease. Thus, inversion in the sign of the quantum contribution to the physical properties of diamond during compression is detected. Our data suggest that the maximum possible difference between the bulk moduli of the ¹²C and ¹³C diamonds is 0.15%. The investigation of the isotopically mixed ^12.5C diamond shows that the effective mass, which determines the Raman frequency, decreases during compression from 12.38 au at normal pressure to 12.33 au at 73 GPa.     

Determination of Enantiomeric Excess of Leucine by <Superscript>13</Superscript>C CP-MAS Solid-State NMR

The enantiomeric excess can be determined by many methods. One of them is nuclear magnetic resonance in solid state (SS-NMR). In this study we used the SS-NMR experiment of one-dimensional exchange spectroscopy by sideband alteration for determination of the enantiomeric excess of leucine. The density functional theory gauge-including atomic orbital calculations were used to assign all signals in ¹³C cross polarization magic-angle spinning spectra for two different molecules in the crystal lattice of L-leucine. Authors' address: Elżbieta J. Tadeusiak, Department of Structural Studies, Center of Molecular and Macromolecular Studies, Polish Academy of Sciences, Sienkiewicza 112, 90-363 Lodz, Poland     

Diffractive scattering of <Superscript>7</Superscript>Be and <Superscript>8</Superscript>B nuclei by <Superscript>12</Superscript>C nuclei

A theory of the diffractive scattering of loosely bound three-cluster nuclei by nuclei was developed with allowance for Coulomb interaction. The differential cross sections for the scattering of projectile exotic nuclei ⁷Be and ⁸B by ¹²C nuclei at an energy of 40 MeV per nucleon were calculated within the proposed formalism. The results describe satisfactorily relevant experimental data.     

Electronic structure and lattice dynamics of domeykite Cu<Subscript>3</Subscript>As according to nuclear quadrupolar resonance of<Superscript>75</Superscript>As and<Superscript>63,65</Superscript>Cu

The temperature dependences of nuclear quadrupole resonance (NQR) frequencies, the line width and nuclear relaxation of⁷⁵As and^63,65Cu, as well as the electrical resistivity in domeykite Cu₃As are studied in the temperature range of 4.2-300 K. The comparison of the calculated with the measured lattice contribution to the NQR frequencies points at a substantial role played by the conduction electrons in creating the electric field gradient at the nuclei sites. The temperature dependence of the copper and arsenic nuclear spin-lattice relaxation linear at 4.2<T<200 K and that of the electric resistivity (30<T<200 K) prove the metallic character of the conductivity of domeykite. The enhancement of nuclear relaxation, the narrowing of copper and arsenic NQR line widths are considered as arising due to the ionic movement starting beyond 200 K. This movement influences the electric resistivity, most likely due to the inreasing density of states at the Fermi surface.     

Study of the Involvement of <Superscript>8</Superscript>Be and <Superscript>9</Superscript>B Nuclei in the Dissociation of Relativistic <Superscript>10</Superscript>C, <Superscript>10</Superscript>B,and <Superscript>12</Superscript>C Nuclei

The results obtained by estimating the contribution of 8Be and 9B nuclei to the coherent dissociation of ¹⁰C, ¹⁰B, and ¹²C relativistic nuclei in nuclear track emulsions (“white” stars) are presented. The selection of white stars accompanied by 9B leads to a distinct peak appearing in the distribution of the excitation energy of 2α2p ensembles and having a maximum at 4.1 ± 0.3 MeV. A 8Be nucleus manifests itself in the coherent-dissociation reaction ¹⁰B → ²He + H with a probability of (25 ± 5)%, (14 ± 3)% of it being due to 9B decays. The ratio of the branching fractions of the ⁹B + n and ⁹Be + p mirror channels is estimated at 6 ± 1. An analysis of the relativistic dissociation of ¹²C nuclei in a nuclear track emulsion revealed nine 3α events corresponding to the Hoyle state.     

Structure of 2<Subscript>1,2</Subscript> <Superscript>+</Superscript> states in <Superscript>132,134,136</Superscript>Te

Starting fromthe Skyrme interaction f_ together with the volume pairing interaction, we study the g factors for the 2_1,2⁺ excitations of ^132,134,136Te. The coupling between one- and two-phonon terms in the wave functions of excited states is taken into account within the finite-rank separable approximation. Using the same set of parameters we describe the available experimental data and give the prediction for ¹³⁶Te, g(2₁⁺) = ?0.18 in comparison to +0.32 in the case of ¹³²Te.     

<Superscript>2</Superscript>H and <Superscript>13</Superscript>C NMR investigation of deuterofullerites C<Subscript>60</Subscript>D<Subscript>x</Subscript>

Deuterofullerites C₆₀D_x have been studied by ²H and ¹³C NMR. These fullerites have two types of carbon–deuterium bonds: C–D terminal bonds, characterized by the quadrupole coupling constant (QCC) of 171 kHz, and –C ··· D ··· C– bridging bonds with a QCC of 56 kHz. The latter is responsible for the rigid lattice found in these fullerites, which is untypical of fullerenes. PACS 81.05.Tp; 82.56.Fk; 61.48.+c; 61.18.Fs; 61.10.Nz     

<Superscript>13</Superscript>C Dynamic Nuclear Polarization Using Derivatives of TEMPO Free Radical

The nitroxide-based 2,2,6,6-tetramethyl-1-piperidinyloxy (TEMPO) free radical is widely used in ¹³C dynamic nuclear polarization (DNP) due to its relatively low cost, commercial availability, and effectiveness as polarizing agent. While a large number of TEMPO derivatives are available commercially, so far, only few have been tested for use in ¹³C DNP. In this study, we have tested and evaluated the ¹³C hyperpolarization efficiency of eight derivatives of TEMPO free radical with different side arms in the 4-position. In general, these TEMPO derivatives were found to have slight variations in efficiency as polarizing agents for DNP of 3 M [1-¹³C] acetate in 1:1 v/v ethanol:water at 3.35 T and 1.2 K. X-band electron paramagnetic resonance (EPR) spectroscopy revealed no significant differences in the spectral features among these TEMPO derivatives. ²H enrichment of the ethanol:water glassing matrix resulted in further improvement of the solid-state ¹³C DNP signals by factor of 2 to 2.5-fold with respect to the ¹³C DNP signal of non-deuterated DNP samples. These results suggest an interaction between the nuclear Zeeman reservoirs and the electron dipolar system via the thermal mixing mechanism.     

Description of elastic scattering in the <Superscript>16</Superscript>O + <Superscript>16</Superscript>O and <Superscript>16</Superscript>O + <Superscript>12</Superscript>C systems

The objective of the present study was to describe more precisely experimental data on elastic scattering in the ¹⁶O + ¹⁶O system at E _lab = 124, 145, 250, 350, and 480 MeV and in the ¹⁶O + ¹²C system at E _lab = 132, 170, 181, 200, 230, 260, and 281 MeV. The role of exchange interaction in the region of backward angles is investigated. The coefficient of incompressibility of nuclear matter is estimated at K = 205 MeV ± 15%.     

Calculation of energy spectrum of <Superscript>12</Superscript>C isotope with modified Yukawa potential by cluster models

In this paper, we have calculated the energy spectrum of ¹²C isotope in two-cluster models, 3 α cluster model and ⁸Be + α cluster model. We use the modified Yukawa potential for interaction between the clusters and solve the Schrödinger equation using Nikiforov–Uvarov method to calculate the energy spectrum. Then, we increase the accuracy by adding spin-orbit coupling and tensor force and solve them by perturbation theory in both models. Finally, the calculated results for both models are compared with each other and with the experimental data. The results show that the isotope ¹²C should be considered as a three- α cluster and the modified Yukawa potential is adaptable for cluster interactions.     

A study of semi-classical processes in the elastic scattering of <Superscript>32</Superscript>S by <Superscript>64</Superscript>Ni and <Superscript>58</Superscript>Ni by <Superscript>27</Superscript>Al

In order to determine the extent of the presence of semi-classical phenomena such as Fresnel and Fraunhofer patterns etc., we have analyzed the elastic scattering of ³²S by ⁶⁴Ni and ⁵⁸Ni by ²⁷Al using the McIntyre parametrization at several energies. The theoretical approach can reasonably account for the general pattern of the data, thus allowing us to extract the parameters pertinent to these semi-classical processes. The scattering of ⁵⁸Ni by ²⁷Al at 220, 185, 170, 160 and 155 MeV laboratory energies, exhibits features expected from the strong absorption model (SAM). However, the features of the scattering of ³²S by ⁶⁴Ni at 150, 108, 98, 93, 91, 88 and 82 MeV laboratory energies have significant deviation from the expected pattern of SAM.