Search results for "dipole"
showing 10 items of 982 documents
Modification of Polymers in Supercritical Carbon Dioxide
2003
The interaction of scFluids and polymers are governed by the intermolecular forces between solvent-solvent, solvent-polymer segment, and polymer segment-segment pairs. Because of its symmetry, within reasonable pressure values, CO2 does not have a dipole moment, but it does have a quadrupole moment significant over a much shorter distance than dipolar interactions. The quadrupole moment and the Lewis acidity of CO2 imparts to the carbon dioxide the peculiarity to be a solvent for selected classes of polymers like perfluorinated polyacrylates, polysiloxanes and polyether-polycarbonate diblock copolymers [1–3].
Dipolar Relaxation in Functionalized Poly-p-phenylenes Bearing Ultrastrong Dipoles Perpendicular to the Backbone
2018
Local polymer dynamics are studied in polymers bearing dipoles rigidly attached to the backbone. The compounds are based on cyano-substituted dihydrobenzimidazoles bearing ultrastrong dipole moments (∼12 D per repeat unit) incorporated in a poly-p-phenylene backbone, giving rise to polymers with rigid dipoles perpendicular to the chain. They belong to type B polymers according to the Stockmayer classification. They are ideal model systems for studying rotational isomers in the gas phase and the self-assembly and local dynamics in the solid state. Gas phase calculations (DFT) provided the dipole moments, the energetic barriers, and the backbone conformation as a function of the dipole streng…
Insight in NLO Polymer Material Behavior from Langevin Dynamic Modeling of Chromophore Poling
2011
Calculation of chromophore polar order, i.e. the polarization of nonlinear optically (NLO) active polymers poled by external field, is challenging. One possible solution is to reproduce the orientation polarization of chromophores under external field using Langevin dynamics (LD) molecular modeling. The present work investigates the influence of chromophore dipole moment, density and field extent on NLO efficiency and polarization/relaxation dynamics. Results of simulations convince us, that the method is applicable for modeling real NLO polymers. In the spotlight of this investigation we would like to describe a NLO polymer as a “ferrofluid” where chromophores are active particles or elect…
NMR Matrix Technique for Detecting Self Diffusion in Polymers
1979
A technique is discussed where monodisperse small spheres or cylindrical fibers of a polymer are embedded in a matrix of the corresponding fully deuterated polymer. On annealing the sample at a temperature above the glass transition the protonated macromolecules diffuse into the deuterated matrix and vice versa. Since the NMR spectrum depends upon the intermolecular proton proton dipolar coupling, the decrease of this coupling can be used to monitor the diffusion process. For particle diameters d ∼ 10−4 cm and annealing times t ∼ 105 s, extremely small diffusion constants D < d2/t are attainable. The NMR analysis of prospective diffusion experiments with polystyrene is discussed in some det…
Photoinduced switching of electrical properties in thin films of polar indandione type organic molecules
2006
The optically induced switching of organic materials with large dipole moments consisting of acceptor and donor groups bridged by a delocalized π-electron system is important for investigations of optoelectronic effects. To the contrary of azobenzene molecule, photoinduced change of dipole moment of indandione molecule does not need free volume in thin films. To modify the dipole moment and also to optimise properties of film formation, a number of novel indandione derivatives is investigated. Reversible switching of the surface potential of polymer films with incorporated or chemically attached indandione molecules is observed at irradiation in photoinduced intramolecular electron transfer…
Low-lying Rydberg states of HCl.
2008
Vertical excitation energies belonging to some different Rydberg series of hydrogen chloride have been determined with a coupled-cluster theoretical approach. These excitation energies have allowed us to calculate electric dipole transition intensities in HCl and allow additional assessment of the calculation approach presently used to provide an adequate description of the valence and Rydberg states of HCl. The molecular quantum defect orbital has been applied to the calculation of oscillator strengths. In particular, new insight is given on the assignment of states as the R1Pi, the 1Delta(4dpi and 5ppi), the 1Sigma+(4dpi), and the nddelta(1Pi, 1Phi) and 4f states.
Identification of a dipole band above the Iπ = 31/2- isomeric state in 189Pb
2015
A dipole band of six transitions built upon a firmly established I π = 31/2− isomeric state has been identified in 189Pb using recoil-isomer tagging. This is the lightest odd-mass Pb nucleus in which a dipole band is known. The dipole nature of the new transitions has been confirmed through angular-intensity arguments. The evolution of the excitation energy and the aligned-angular momentum of the states in the new dipole band are compared with those of dipole bands in heavier, odd-mass lead isotopes. This comparison suggests that the new band in 189Pb is based upon a π[s−2 1/2h9/2i13/2]11− ⊗ ν[i −1 13/2+ ]13/2+ configuration. However, the increased aligned-angular momentum in 189Pb may sugg…
Structure and properties ofn-alkyldimethylsilyl bonded silica reversed-phase packings
1978
Summary The effects of the modifier functionality and the chain length ofn-alkylchlorosilanes on the surface structure of packings and on their retention behaviour in reversed-phase chromatography were investigated. Comparative retention studies on three silica packings that had been treated to maximum conversion withn-octyltrichlorosilane (I),n-octylmethyldichlorosilane (II) andn-octyldimethylmonochlorosilane (III) showed that the most pronounced reversed-phase character is obtained by using III as the modifying reagent. A series ofn-alkyldimethylsilyl bonded silica packings were prepared with widely differingn-alkyl chain lengths. Although the packings are very hydrophobic, the maximum su…
Hartree-Fock calculations and photoelectron spectra of SSO and NSF
1974
Results from ab initio Hartree-Fock calculations on the ground states of SSO and NSF are reported. The calculations employ large basis sets of Gaussian functions of essentially double zeta quality. The photoelectron spectra of the bent triatomic molecules with 18 valence electrons, i.e. SSO, NSF, O3, SO2, NSCl are compared. Further experimental details of the photoelectron spectrum of SSO are presented and an assignment of the observed ionic states of SSO⊕ is attempted. The calculated dissociation energies, dipole moments and the population analyses are given. The correlation effect is qualitatively discussed in connection with the applicability of Koopmans' theorem for the bent tri-atomic …
High-Precision Measurements of the Bound Electron’s Magnetic Moment
2017
Highly charged ions represent environments that allow to study precisely one or more bound electrons subjected to unsurpassed electromagnetic fields. Under such conditions, the magnetic moment (g-factor) of a bound electron changes significantly, to a large extent due to contributions from quantum electrodynamics. We present three Penning-trap experiments, which allow to measure magnetic moments with ppb precision and better, serving as stringent tests of corresponding calculations, and also yielding access to fundamental quantities like the fine structure constant α and the atomic mass of the electron. Additionally, the bound electrons can be used as sensitive probes for properties of the …