Search results for " Force"

Raman and theoretical study of the solvent effects on the sizable intramolecular charge transfer in the push-pull 5-(dimethylamino)-5'-nitro-2,2'-bit…

2006

In this paper, we analyze the degree of intramolecular charge transfer in a push-pull π-conjugated system, 5-(dimethylamino)-5'-nitro-2,2'-bithiophene, from changes in frequencies and relative intensities of its strongestRaman scatterings in a bunch of solvents with different polarities. Density functional theory (DFT) was used as a support of the experimental study. Solvent effects on the molecular and electronic structures and on the vibrational properties were estimated by performing B3LYP/6-31G** calculations within the framework of the polarized continuum model (PCM) developed by Tomasi. Calculations reveal that the molecule is highly polarized in the ground state and behaves as a very…

Photoinduced phenomena in corona poled polar organic films.

2005

Abstract Organic materials have received considerable attention because of their large dipole moments and optical nonlinearities. The optically induced switching of material properties is important for studying the optoelectronic effects including second harmonic generation. Organic materials for photonic applications contain chromophore dipole which consist of acceptor and donor groups bridged by a delocalized π-electron system. Both theoretical and experimental data show a reversible highly dipolar photoinduced intra molecular charge transfer in betaine type molecules accompanied by change of the sign and the value of the dipole moment. The arrangement of polar molecules in films is studi…

Ion motion in salt water flowing under a transverse magnetic field

2012

The problem of ion motion in an electrolyte solution flowing in a thin rectangular duct with velocity VE in the presence of a transverse magnetic field B0 is studied by means of classical mechanics and electrodynamics. Because of Lorentz force on the ions in the electrolyte solution, a so called Faraday voltage appears at the electrodes orthogonal to both the field B0 and the velocity VE. The dynamics of positive and negative ions (cations and anions, respectively) in this classical system is studied by taking into account the viscosity of the fluid and the process of charge accumulation on the opposite walls of the duct. Hydrogen production is seen to take place at one of the electrodes wh…

Localized excitation effect on dipole moments of oligophenylenevinylenes in their excited Franck–Condon state

2010

Abstract The results from electrooptical absorption measurements (EOAM) on the ground and excited Franck–Condon state dipole moments of oligophenylenevinylenes in 1,4-dioxane and cyclohexane are presented. The dipole moments of quadrupolar dyes in the ground state are not equal zero. This means that one of the functional end groups of these molecules is not on the axis or on the plane with the central part of the molecule. Such a conclusion is confirmed by the quantum-chemical and semi-empirical recalculations. Owing to disorder in the ground-state geometry of the dyes the π–π conjugated system is located on mostly the plane part of the molecule and in the main this part absorbs the light. …

Donor-acceptor substituted polyenes : orientation in mono- and multilayers

1992

Large molecules containing different chemical units whose interactions within the molecule result in new macroscopically observable effects, have become increasingly important.The organization of molecules of this type in ordered structures leads to functional molecular materials.Their use in molecular electronics requires that the units exhibit specific electronic properties. Recently, we reported on the intramolecular energy transfer through terminally substituted conjugated polyenes. An intramolecular electron transfer within donor-acceptor substituted polyenes can be achieved by introducing suitable terminal groups.

ChemInform Abstract: Synthesis of 5-Substituted α,β-Butenolides by Iron-Promoted Intramolecular Cyclocarbonylation: Addition of Organometallic Reagen…

2010

Translational and rotational molecular motion in supercooled liquids studied by NMR and forced Rayleigh scattering

1994

It has been shown that translational diffusion coefficients, Dt, in the supercooled van der Waals liquids, orthoterphenyl, phenolphthaleindimethylether, and salol, have a weaker temperature dependence than the shear viscosity, η, at T ≲ 1.2Tg and can be described by Dt ∼ η−χ with χ < 1 whereas Dr ∼ η−1 applies for the mean rotational diffusion coefficients, Dr, down to the glass transition temperature, Tg. This apparent decoupling of translational and rotational motion has been discussed in relation with possible anomalous short time diffusion, spatial heterogeneity, and cooperative molecular motions close to Tg.

Metallophilic interactions in stacked dinuclear rhodium 2,2'-biimidazole carbonyl complexes

2012

Non-covalent metallophilic interactions were studied by investigating the stacking of two neutral rhodium complexes [Rh2I(R2bim)Cl2(CO)4] (R = Et, ethyl or Pr, propyl) in the solid state. Both dinuclear complexes formed infinite arrays of square planar d8 rhodium centres with intramolecular Rh⋯Rh distances of 3.1781(5) A (R = Et) and 3.1469(3) A (R = Pr) and the intermolecular Rh⋯Rh distances of 3.4345(6) A (R = Et) and 3.4403(3) A (R = Pr) between the adjacent molecules. The crystalline solids were stable and did not contain any solvent of crystallization. The effect of the metallophilic interactions on the absorption properties were studied using TD-DFT methods. The computational results …

Hydrogen-Bonding Effects in Calix[4]arene Capsules

2000

The synthesis and spectroscopic characterization of self-assembling calix[4]arene based capsules 1a.1a and 1b.1b are described. These compounds feature four urea substituents at the upper rims and four secondary amide fragments at the lower rims that can participate in inter- and intramolecular hydrogen bonding in apolar solution. Communication between the calixarene rims in 1a, b influences the self-assembled cavity's size and shape. Specifically. dimerization results in a perfect cone conformation of the calixarene skeleton in 1a, b and stabilizes a seam of intramolecular amide C=O...H-N hydrogen bonds at the lower rim. This seam is cycloenantiomeric, with either clockwise or counterclock…

ChemInform Abstract: Synthesis of Pyrrolidin-2-ones and of Staurosporine Aglycon (K-252c) by Intermolecular Michael Reaction.

2010

Indolo[2,3-a]pyrrolo[3,4-c]carbazoles were isolated from nature, e.g., from low plants, especially fungi, as structurally rare natural substances. Responsible for naming and also the most important representative of this type is staurosporine (1), isolated from Streptomyces staurosporeus, and its aglycon (2), also known as staurosporinone or K-252c. 3,4-Disubstituted pyrrolidin-2-ones, a group of compounds with many interesting biological properties are related to staurosporinone. The most important property is the inhibition of protein kinase C (PKC), so that this antiproliferative agent can interfere with the cell cycle. The synthetic strategy, developed by us, allows the synthesis of pyr…