Search results for "init"

Electroactive Liquid Crystalline Polymers ☆

2017

As with low molecular mass liquid crystals, the polymeric liquid crystalline compounds show many possibilities for interaction with electrical fields. Charge transport via the aromatic cores allows the construction of light emitting devices, field effect transistors and photovoltaic cells. The order of the liquid crystalline phases helps to improve intramolecular charge transfer and the mobility allows easy alignment. Liquid crystalline polymers with ferroelectric phases can be used in fast switching optical devices. Their unique switching mechanism proceeds under reduced interaction with the polymer chains. The combination of liquid crystallinity with elastomer networks leads to electromec…

Neutron Scattering of Poly(ethylene terephthalate)

1986

Through the use of deuterium labeling, small angle neutron scattering (SANS) has been found to be an extremely effective tool for elucidating the structure of polymer molecules in the condensed matter state. In this study, the molecular morphology of poly(ethylene terephthalate) (PET) has been determined under four different conditions: (1) in the glassy state, (2) in the semicrystalline state, (3) after cold-drawing, and (4) after undergoing partial transesterification.

1990

This lecture summarizes some recent results and ideas about interrelations between degradation and mechanical behaviour of polyolefins. Aspects of the heterogeneous nature of oxidative degradation in the solid state, the feedback mechanism in degradation, effects of morphology, particularly orientation, on the degradation process, and the influence of degradation on plasticity and on the ultimate mechanical behaviour are discussed.

Theoretical study of the OH addition to the β-pinene

2004

The initial step of the mechanism of the OH + β-pinene gas-phase reaction was investigated by means of ab initio calculations. Four different possibilities for the OH addition to the double bond are discussed, corresponding to the addition on each C atom of the double bond, and for each one, either the syn or anti OH attack to the two methyl groups on the (bi)cyclic molecule. Energy barriers calculated at the QCISD(T)/6-31G(d) level of theory on UMP2/6-31G(d) optimised structures, show that there are preferred orientations for the OH addition under atmospheric conditions of temperature and pressure.

Method for determination of formaldehyde in air in the pptv-range by HPLC after extraction as 2,4-dinitrophenyl-hydrazone

1982

The derivatization of formaldehyde with 2,4-dinitrophenylhydrazine and the extraction of the product formalhydrazone is studied. The determination is carried out by HPLC. Applying a cryogenic sampling technique and a sampling volume of 300l of air the detection limit of formaldehyde in air is 30 pptv and this is suitable for measurements of formaldehyde in the atmosphere. (IFU)

Bonding in the heavy analogue of hydrogen cyanide: the curious case of bridged HPSi.

2010

The bonding of firstand second-row elements differ dramatically. The simplest unsaturated silicon hydrides Si2H2 and Si2H4 exhibit quite unusual geometries [1] compared to the analogous hydrocarbon molecules. For example, the most stable form of Si2H2 is nonplanar with C2v symmetry and two bridging H atoms, in sharp contrast to linear acetylene, HC! CH. Phosphorus and nitrogen share many of the same bonding characteristics, but P prefers single over multiple bonds. For these reasons, it may be difficult to predict the most stable isomeric arrangement, even for a small molecule with a single Por Si atom and especially when it contains both. Silicon–phosphorus bonds are important in materials…

1,2-Dipolar addition model for the cytoprotective activity of selected α,β-unsaturated compounds with CO 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 CC 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.

Salt tolerance of Rana temporaria: spawning site selection and survival during embryonic development (Amphibia, Anura)

1999

AbstractSpawning site selection of Rana temporaria is dependent on the salinity of the water. In the nature reserve 'Salzwiesen von Münzenberg' (Germany) the frogs avoided increased conductivity values, Cl- ion concentrations and salinities and selected lower values for spawning. In the laboratory Gosner stages 20/21 to 22/23 were more sensitive to sodium than the earlier G stages 8 to 20/21 (exposition for 72 h) though they were exposed for the shorter time period of 24 h. The 'no observed effect concentration' (NOEC) between G stages 8/9 and 20/21 was 648 ppm (3350 μS, 2.2‰ salinity) for Na+ and 1872 ppm (6500 μS, 4.0‰ salinity) for K+. The NOEC between G stages 20/21 and 22/23 was 1490 p…

A theoretical study of neutral and reduced tetracyano-p-quinodimethane (TCNQ)

2004

Abstract The molecular structure of neutral, anionic, and dianionic tetracyano- p -quinodimethane (TCNQ), as well as the electron affinity of TCNQ, have been studied with HF, MP2, and different density functional theory (DFT) procedures. The optimized geometries compare well with the available experimental data, although the C N bond distance is not correctly described at the MP2 level. The calculated parameters are rather insensitive to the basis set employed, and the addition of diffuse functions does not yield significant changes. When the extra electrons are added, the central ring of TCNQ progressively becomes more aromatic. Compared with the CCSD(T) estimate, the value of the adiabati…

Direct evaluation of the electron density correlation function of partially crystalline polymers

1980

A discussion of the general properties of the one-dimensional electron density correlation function K(z) of a partially crystalline polymer with lamellar structure shows that application of a graphical extrapolation procedure permits direct determination of the crystallinity, the specific inner surface, and the electron density difference ηc − ηa. The procedure is based upon the occurrence of a straight section in the “self-correlation” range of K(z). Curved and nonparallel lamellae do not invalidate the concept. In the case of heterogeneous samples composed of partially crystalline and totally amorphous regions, some of the parameters of the experimentally obtained correlation function, as…