Search results for "dipole"
showing 10 items of 982 documents
1,2-Dipolar addition model for the cytoprotective activity of selected α,β-unsaturated compounds with CO functionality: an ab initio study
2001
Abstract The mechanism of the addition of a nucleophile (an alkylthiol group) to a double bond of α,β-unsaturated systems in the gas phase was explored. In this study, intermediates of the reaction were also investigated using ab initio calculations (RHF/6-31G ∗ and MP2/6-31+G ∗ ). Our results indicate that direct dipolar attack of the S–H group of an alkylthiol on the CC double bond is a reasonable reaction path. The present results represent, therefore, additional support for our hypothesis. This suggests that the mechanism of cytoprotection might be mediated, at least in part, by a reaction between the olefinic acceptor and the sulfhydryl-containing groups of the mucosa.
Light induced processes in thin films of indandione type organic molecules
2007
The optically induced switching of material properties is important for investigations of opto-electronic effects and optomechanical properties. Investigated organic materials contain chromophore dipole consisting of acceptor and donor groups bridged by a delocalized p-electron system. Both calculations and experimental data show a reversible highly dipolar photoinduced intra molecular charge transfer in indandione type molecules (DMABI) accompanied by change of the sign and the value of the dipole moment. Investigations of optical properties of thin host-guest polymer films show that the photoinduced process of DMABI is related to the photoinduced switching between two equally stable state…
Toward device applicable second order NLO polymer materials: definition of the chromophore figure of merit
2007
Maximal achieved second order non linear optical (NLO) efficiency of the PMMA based host – guest systems containing eight dimethylaminobenzylidene -1, 3 - indandione (DMABI) related chromophores have been analysed. Two contradicting sets of NLO chromophore figure of merit (FOM) equations were tested. One of them predicts that NLO efficiency of the poled polymer host -guest film is proportional to ground state dipole d33 ~ 1/μg, another to d33 ~ 1/μg. The best correlations for the maximal achieved nonlinearity were obtained with second set of FOM, especially if high ground state dipole (μg > 7D) chromofores are included in analysis.
Dicyanobenzothiadiazole Derivatives Possessing Switchable Dielectric Permittivities
2017
Benzothiadiazoles are important electron acceptors and are frequently employed as electron-deficient components of donor-acceptor polymers. We report the effect of nitrile functionalities on the reactivity, steric hindrance, optoelectronic properties, and dielectric permittivity in dicyanobenzothioadiazole (DCNBT). Dielectric spectroscopy in the bulk and in solution assisted by DFT-calculations revealed that these molecules can be engineered to engender maximum values of the dipole moment and of dielectric permittivity due to the strong electron-withdrawing effect of the nitrile groups. The self-assembly in the bulk was investigated by X-ray scattering performed on single crystals, fibers (…
New Figure of Merit for Tailoring Optimal Structure of the Second Order NLO Chromophore for Guest-Host Polymers
2008
Reliability to forecast SHG efficiency using two sets of non linear optical (NLO) chromophore figures of merit (FOM) was tested. One of them predicts that SHG efficiency d 33 of the poled guest-host polymer is proportional to ground state dipole ∼ μg, another to ∼ 1/μg. Correlation of maximal achieved second order NLO efficiency of the PMMA based systems containing eight dimethylaminobenzylidene-1, 3-indandione (DMABI) related chromophores with proposed FOM have been analyzed. The best correlations were obtained with second set of FOM, especially if high dipole moment (μg > 7D) chromophores are included in analysis.
Dynamics-based assessment of nanoscopic polymer-network mesh structures and their defects.
2018
Polymer-network gels often exhibit complex nanoscopic architectures. First, the polymer-network mesh topology on scales of 1–10 nm is usually not uniform and regular, but disordered and irregular. Second, on top of that, many swollen polymer networks display spatial inhomogeneity of their polymer segmental density and crosslinking density on scales of 10–100 nm. This multi-scale structural complexity affects the permeability, mechanical strength, and optical clarity of the polymer gels, which is of central relevance for their performance in popular applications. As a result, there is a need to characterize the polymer network structures on multiple scales. On the scale of the spatial inhomo…
Indanedione based binary chromophore supramolecular systems as a NLO active polymer composites
2010
Novel route to obtain EO material is proposed by supramolecular assembly of neutral-ground-state (NGS) and zwitterionic (ZWI) NLO chromophores in binary chromophore organic glass (BCOG) host–guest system. On a basis of our Langeven Dynamics (LD) molecular modeling combined with quantum chemical calculations, we have shown that anticipated enhancement NLO efficiency of BCOG material is possible via electrostatic supramolecular assembly of NGS with ZWI chromophore in antiparallel manner. Binding energy of such complex could be more dependent on molecular compatibility of components and local (atomic) charge distribution, then overall molecular dipole moments. According to our LD simulations t…
Reversible tuning of a block-copolymer nanostructure via electric fields
2007
Block copolymers consisting of incompatible components self-assemble into microphase-separated domains yielding highly regular structures with characteristic length scales of the order of several tens of nanometres. Therefore, in the past decades, block copolymers have gained considerable potential for nanotechnological applications, such as in nanostructured networks and membranes, nanoparticle templates and high-density data storage media. However, the characteristic size of the resulting structures is usually determined by molecular parameters of the constituent polymer molecules and cannot easily be adjusted on demand. Here, we show that electric d.c. fields can be used to tune the char…
On the phase transition in CsCN
1983
X-ray diffraction and dielectric measurements have been performed on the molecular crystal CsCN as a function of temperature. The order parameter of the cubic to rhombohedral phase transition (Tc=186 K) was determined and interpreted by a coupling of the (CN)− orientations to the shear strain. At lower temperatures the dielectric response is dominated by thermally activated relaxations processes rather than by electrical ordering of the CN dipoles.
Shallow-donor impurities in indium selenide investigated by means of far-infrared spectroscopy.
1992
Shallow impurities in n-type indium selenide (InSe) have been investigated by means of Fourier-transform spectroscopy in the far-infrared region. Three electric dipole transitions have been identified: 1s-2${\mathit{p}}_{\ifmmode\pm\else\textpm\fi{}}$, 1s-2${\mathit{p}}_{0}$, and 1s-3${\mathit{p}}_{\ifmmode\pm\else\textpm\fi{}}$, corresponding to electrons bound to native donors and tin-, silicon-, and chlorine-related donors, whose ionization energies (17.6, 18.1, 18.8, and 19 meV, respectively) have been determined through the Guerlach-Pollmann model. That model was also used to calculate the oscillator strengths of those dipole transitions, and then to estimate the shallow-donor concentr…