Ab initio study of the NMR shielding constants and spin-spin coupling constants in cyclopropene

Summary Ab initio calculations of parameters which characterize the NMR spectrum are presented for the cyclopropene molecule. The London orbitals CHF (or GIAO-CHF, Gauge-Independent Atomic Orbital Coupled Hartree-Fock) results for the shielding constants are in good agreement with the experimental data, accurately determined, and with otherab initio values. The calculations of the NMR spin-spin coupling constants have been performed using the Multiconfiguration Time-Dependent Hartree-Fock (MC TDHF) approach. Different basis sets and MC SCF wavefunctions were used to estimate the accuracy of the results. Good agreement is obtained with the coupling constants estimated using the available experimental data.Dedicated to Professor Werner Kutzelnigg on the occasion of his 60th birthday     

Electromagnetic interference shielding and radiation absorption in thin polypyrrole films

Results of permittivity measurements, electromagnetic interference shielding effectiveness, and heat generation due to microwave absorption in conducting polymer coated textiles are reported and discussed. The intrinsically conducting polymer, polypyrrole, doped with anthraquinone-2-sulfonic acid (AQSA) or para-toluene-2-sulfonic acid (pTSA) was applied on textile substrates and the resulting materials were investigated in the frequency range 1-18 GHz. The 0.54 mm thick conducting textile/polypyrrole composites absorbed up to 49.5% of the incident 30-35 W microwave radiation. A thermography station was used to monitor the temperature of these composites during the irradiation process, where absorption was confirmed via visible heat losses. Samples with lower conductivity showed larger temperature increases caused by microwave absorption compared to samples with higher conductivity. A sample with an average sheet resistivity of 150 Ω/sq. showed a maximum temperature increase of 5.27 °C, whilst a sample with a lower resistivity (105 Ω/sq.) rose by 3.85 °C.     

纳米镍-铁合金/膨胀石墨复合材料的制备、表征及其电磁屏蔽性能

The composites with nano-particles of Ni-Fe alloys dispersed on the nano-layers of expanded graphite (EG) were prepared by the impregnation of EG with ethanol solutions of nickel and iron acetates， followed by drying and reduction in H₂. The square nano-particles of Ni-Fe alloys with particle sizes of mainly 20～40 nm were found to be well spread on the layers of EG. The alloy nano-particles exhibited high shielding effectiveness (SE) for electromagnetic radiations at low frequencies due to their high magnetic conductivity. Since EG is electronically conductive and displayed high SE at high frequencies， the composites exhibited good SE at wide range of frequencies. The electric and magnetic conductivities of the composites could be monitored through regulating the loadings of alloy nano-particles on EG， and it was found that the composites with 20%～40% of the alloys exhibited good SE. Specifically， the composite 27%Ni-3%Fe-EG showed the excellent SE from 66 to 110 dB at the frequencies from 300 kHz to 1.5 GHz.     

Antistatic applications of conducting polyaniline

A method is described to impart flexibility and mechanical strength to conducting polyaniline by polymerizing aniline on fabrics and on cellulose papers. The study indicates that these conducting fabrics offer 16–18 dB of shielding effectiveness for the control of electromagnetic interference (EMI) up to a frequency of 10³ MHz.     

Non empirical quantum mechanical calculations of the1H,13C,15N and17O magnetic shielding constants and of the spin-spin coupling constants in formamide,hydrated formamide and N-methylformamide

The magnetic shielding constants of the different atoms of formamide, hydrated formamide and N-methylformamide are calculated by anab initio method. For the protons of formamide the measured differences between their chemical shifts are correctly reproduced by theory, provided that the molecular geometry used as input is carefully chosen. The differences between the values of the magnetic shielding constants calculated for formamide and hydrated formamide show that intermolecular hydrogen bonding produces variations of chemical shifts for all the atoms of the molecule except the formyl proton. The calculated chemical shift variations between formamide and N-methylformamide are compared to the experimental values and discussed in relation with different hydrogen bonding possibilities of the two molecules. The calculation of the contact term of the spin-spin coupling constants of formamide and hydrated formamide shows that in most cases the measured trends are satisfactorily reproduced and that the variations of these terms upon hydration are less than 3%.     

Study of structural,electromagnetic and dielectric properties of cadmium substituted Ni–Zn nanosized ferrites

Sol-gel auto-combustion method was adopted to prepare Cd²⁺ ions substituted Ni–Zn nanosized ferrites having a chemical formula Ni_0.5Zn_0.5-xCd_xFe₂O₄ (0.0 $\le x\le 0.4)$. Their structural, electromagnetic, and dielectric properties were investigated by using XRD, FE-SEM, EDS, FTIR, VSM, and IS. The XRD analysis revealed a single-phase cubic structure of all samples. The addition of cadmium increased the lattice constant and cell volume of Ni–Zn ferrite due to the difference in the ionic radii between Cadmium (0.97 ?Å) and Zinc (0.74 ?Å). FESEM images showed irregularly shaped grain sizes in the range of 40 to 73 ?nm with random orientations and some agglomeration. The FTIR analysis also confirmed the presence of spinal ferrite phase functional groups in all samples. The saturation magnetization decreased (from 89.51 to 71.32 emu/g) with increasing cadmium content. However, the remanent magnetization and coercivity parameters increased with an increase in cadmium content. The dc resistivity as a function of the temperature of all samples was investigated, and the activation energies were found to be in the range of 0.48 to 0.51 ?eV. The dielectric loss decreased with increasing cadmium content. However, the dielectric constant and dielectric loss tangent (tan) varied non-monotonically with increased cadmium content.     

Hyperelastic,Robust, Fire-Safe Multifunctional MXene Aerogels with Unprecedented Electromagnetic Interference Shielding Efficiency

MXene aerogels have shown great potential for many important functional applications, in particular electromagnetic interference (EMI) shielding. However, it has been a grand challenge to create mechanically hyperelastic, air-stable, and durable MXene aerogels for enabling effective EMI protection at low concentrations due to the difficulties in achieving tailorable porous structures, excellent mechanical elasticity, and desired antioxidation capabilities of MXene in air. Here, a facile strategy for fabricating MXene composite aerogels by co-assembling MXene and cellulose nanofibers during freeze-drying followed by surface encapsulation with fire-retardant thermoplastic polyurethane (TPU) is reported. Because of the maximum utilization of pore structures of MXene, and conductive loss enhanced by multiple internal reflections, as-prepared aerogel with 3.14 wt% of MXene exhibits an exceptionally high EMI shielding effectiveness of 93.5 dB, and an ultra-high MXene utilization efficiency of 2977.71 dB g g⁻¹, tripling the values in previous works. Owing to the presence of multiple hydrogen bonding and the TPU elastomer, the aerogel exhibits a hyperelastic feature with additional strength, excellent stability, superior durability, and high fire safety. This study provides a facile strategy for creating multifunctional aerogels with great potential for applications in EMI protection, wearable devices, thermal management, pressure sensing, and intelligent fire monitoring.     

Solvent effects on 17O nuclear magnetic shielding: N-methylformamide in polar and apolar solutions

The solvent effect on ¹⁷O isotropic shielding was computed by different methods: the polarizable continuum model and a mixed approach, including a few real solvent molecules treated as the solute. The experimental data show that the behavior of protic and aprotic solvents is markedly different: we found that the continuum approach describes well the observed shielding at various dielectric constants for aprotic solvents, while the mixed procedure is needed when hydrogen bonds to the magnetic centre are present.Contribution to the Jacopo Tomasi Honorary Issue     

Forces at the nuclei of a molecule in the presence of non-uniform electric field

The interaction Hamiltonian within the Bloch gauge for the potentials of the electric field has been used to define electric multipole moment operators. Perturbation theory has been applied to evaluate the induced electronic moments and electric field at the nuclei in the presence of spatially non-uniform electric fields of high intensity. Multipole nuclear electric shielding tensors have been defined to describe the contributions arising from a non-homogeneous electric field. These quantities are useful to rationalize linear and non-linear responses of a molecule in the presence of intense external electric perturbations.     

Electron beam forming system for irradiation of large diameter cylindrical products

The report describes electron beam electromagnetic forming system, which is destined for irradiation of cylindrical long goods, specifically for PE tubes 160 mm diameter. System consists of electromagnet, power supply units, beam distributions control units, etc. for use at an electron accelerator at 5 MeV and 50 kW. The particular geometry of the magnet poles and their mutual arrangement are creating an irradiation field that allows the electrons to irradiate the surface of the product close to 90°.