Search results for "Polarization"
showing 10 items of 1884 documents
11H‑Pyrido[3′,2′:4,5]pyrrolo[3,2‑c]cinnoline and Pyrido[3′,2′:4,5]pyrrolo[1,2‑c][1,2,3]benzotriazine: Two New Ring Systems with Antitumor Activity
2014
Derivatives of new ring systems 11H-pyrido[3',2':4,5]pyrrolo[3,2-c]cinnoline and pyrido[3',2':4,5]pyrrolo[1,2-c][1,2,3]benzotriazine have been prepared from the key intermediates 2-(1H-pyrrolo[2,3-b]pyridin-2-yl)anilines in excellent yields (94-99%) and screened by the National Cancer Institute (Bethesda, MD) on about 60 human tumor cell lines derived from nine cancer cell types. The tested compounds exhibited antiproliferative activity against all the human cell lines, showing comparable MG_MID (mean graph midpoint) values in the range of 0.74-1.15 μM. A particular efficacy was observed against the leukemia subpanel (GI50 = 0.73-0.0090 μM). Flow cytometric analysis of the cell cycle demons…
Dual Substituent Parameter Modeling of Theoretical, NMR and IR Spectral Data of 5-Substituted Indole-2,3-diones
2002
Correlations of AM1 and PM3 theoretical data, 13C-NMR substituent chemical shifts (13C-SCS) and IR carbonyl group wave numbers [ν(C3â•ÂO)] were studied using dual substituent parameter (DSP) models for 5-substituted indole-2,3-diones. For the C7 atom a reverse substituent effect attributed to extended À-polarization was observed. On the other hand, the DSP approaches for the C3 atom showed normal substituent effects with some contribution of reverse effect supported strongly by 13C-SCS correlations. In the ν(C3â•ÂO) and p(C3â•ÂO) DSP correlations the field effect contribution predominates over the resonance effect, which justifies the using of earlier suggested vibrational cou…
Valence Topological Charge-Transfer Indices for Reflecting Polarity: Correction for Heteromolecules
2005
Valence topological charge-transfer (CT) indices are applied to the calculation of dipole moments mu. The mu calculated by algebraic and vector semisums of the CT indices are defined. The model is generalized for molecules with heteroatoms and corrected for sp(3)-heteromolecules. The ability of the indices for the description of the molecular charge distribution is established by comparing them with mu of the valence-isoelectronic series of cyclopentadiene, benzene and styrene. Two CT indices, mu(vec) (vector semisum of vertex-pair mu) and mu(vec)V (valence mu(vec)) are proposed. The mu(vec) behaviour is intermediate between mu(vec) and mu(experiment). The correction is produced in the corr…
Polarization Force Fields for Peptides Implemented in ECEPP2 and MM2
2000
Abstract The empirical conformational energy program for peptides (ECEPP2) and molecular mechanics (MM2) have been used for the simulation of the For-Gly-NH2 backbone. I propose two different methods for the calculation of the polarization energy term: the polarization procedure by non-interacting induced dipoles (NID) which assumes scalar isotropic point polarizabilities and the polarization scheme by interacting induced dipoles (ID) which calculates tensor effective anisotropic point polarizabilities (method of Applequist). I present a comparative study of ECEPP2 and MM2 + polarization. I discuss molecular mechanics results including the total energy differences, partitional analyses of t…
Effects of illumination on the dielectric response of barium-strontium niobate ceramics
2013
A study of the effects of white light on the low and infra-low frequency relaxation of polarization in the barium-strontium niobate (SBN) ceramics is reported. The light is found considerably decreasing the contribution of space charge at temperatures corresponding to the range of the relaxor phase (it is, around the Tm).
A premodern legacy: the "easy" criminalization of homosexual acts between women in the Finnish Penal Code of 1889.
1998
Homosexual acts between women were criminalized in Finland in the 1889 Penal Code which also criminalized men's homosexual acts for the first time explicitly in Finnish legislation. The inclusion of women in the Penal Code took place without much ado. In the article it is argued that the uncomplicated juxtaposing of men and women was due to the legacy of a cultural pattern where man and woman, as categories, were not in an all-pervasive polarity to each other, for example, in sexual subjectivity. A cultural pattern of low gender polarization was typical of preindustrial rural culture, and it can help us apprehend also certain other features in contemporary Finnish social and political life,…
A set-up for simultaneous measurement of second harmonic generation and streaming potential and some test applications.
2018
We present a measurement cell that allows simultaneous measurement of second harmonic generation (SHG) and streaming potential (SP) at mineral-water interfaces with flat specimen that are suitable for non-linear optical (NLO) studies. The set-up directly yields SHG data for the interface of interest and can also be used to obtain information concerning the influence of flow on NLO signals from that interface. The streaming potential is at present measured against a reference substrate (PTFE). The properties of this inert reference can be independently determined for the same conditions. With the new cell, for the first time the SHG signal and the SP for flat surfaces have been simultaneousl…
Atomistic Study of Surface Polarization in Superconducting Perovskites
1996
AbstractWe simulated the surface relaxation of the cubic perovskite paraelectric SrTiO3 crystal. The atomic positions in ten near-surface layers placed into the electrostatic field of the remainder of the crystal were calculated. Two-dimensional, periodic slab model was combined with the pair potentials treated in terms of the shell-model. Our calculations show that Ti+4, Sr+2 and O−2 ions shift differently from their crystal sites. This leads to a creation of a dipole moment near the surface which might give the paraelectric crystal the ferroelectric properties.
Crystal Structure of Heusler Compounds
2013
Heusler compounds are promising materials in many fields of contemporary research. The spectrum of their possible applications ranges from magnetic and magneto-mechanical materials over semiconductors and thermoelectrics to superconductors. An important feature of the Heusler compounds is the possibility of controlling the valence electron concentration by partial substitution of elements. On the other hand, the properties also depend on the degree of ordering of the crystal structure. In general, Heusler compounds crystallize in the Cu2MnAl-type structure but in many cases certain types of disorder are observed. In this chapter, a detailed description of the crystal structure as well as di…
Heavy-fermion superconductivity induced by antiferromagnetic spin fluctuations
2007
Superconductivity is caused by an attractive interaction between electrons at the Fermi level that induces the pairing of time-reversed electron states to Cooper pairs. Conventionally this attractive interaction is mediated by phonons. Theoretically, non-phonon mediated coupling seems to be likely for heavy-fermion superconductors whose low-temperature dynamics is dominated by antiferromagnetic spin correlations. However, evidence for spin-fluctuation coupling has not yet been experimentally observed. One of the most direct methods of investigation of the superconducting state is tunneling spectroscopy. We prepared cross-type tunneling junctions composed of the heavy-fermion superconductor …