Search results for "ground"

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.

From Bowls to Capsules: Assembly of Hexanuclear Ni II Rings Tailored by Alkali Cations

2020

An anionic hexanuclear NiII metallamacrocycle with endo and exo linking sites has been employed as a building block to generate a series of capsules and bowls of nanometric size. The supramolecular arrangement of the {Ni6 } rings was tailored by the size of the alkali cations, showing the transition from {Ni6 -M2 -Ni6 } capsules (M=LiI and NaI ) to {Ni6 -M} bowls (M=KI and CsI ). The alkyl co-cations are determinant to stabilize the assemblies by means of CH⋅⋅⋅π interactions on the exo side of the metallamacrocycles. The effect on the topology of the supramolecular assemblies of the cation size, cation charge, Et3 NH+ or Me4 N+ counter cations has been analyzed. Magnetic measurements reveal…

Distribution of volatile organic compounds in Sicilian groundwaters analysed by head space-solid phase micro extraction coupled with gas chromatograp…

2008

This work presents the results of an assessment of the existence and concentration of 13 volatile organic compounds (VOCs) in groundwaters from 14 hydrological basins in Sicily (25,710km (2)). On the basis of hydrological, hydrogeochemical and geological studies, 324 sampling points were selected. All groundwater sampled were collected twice, from October to December 2004 and from February to May 2005, and were analysed to determine the concentration and spatial distribution of the VOCs in the aquifers. The need to analyze a large number of samples in a short space of time so as to obtain quantitative analyses in trace concentration levels spurred us to create a new analytical method, both …

Ground and excited state properties of polyamine chains bearing two terminal naphthalene units

2002

A series of compounds bearing two naphthalene units linked through methylene groups to both ends of different open-chain polyamines has been investigated. The fluorescence emission studies show the presence of an excimer species whose formation depends on the protonation state and length of the polyamine chains and implies the existence of a bending movement in the excited state allowing the two naphthalene units to approach and interact. This interpretation was clearly proven by time-resolved fluorescence with the appearance of double exponential decays with a rise time observed at the excimer emission wavelength. For comparison purposes one bis-chromophoric compound containing a rigid cha…

Theoretical Studies of the Electronic Spectra of Organic Molecules

1995

The complete active space (CAS) SCF method in conjunction with multiconfigurational second-order perturbation theory (CASPT2) has been used to study the electronic spectra of a large number of molecules. The wave functions and the transition properties are computed at the CASSCF level, while dynamic correlation contributions to the excitation energies are obtained through the perturbation treatment. The methods yield energies, which are accurate to at least 0.2 eV, except in a few cases, where the CASSCF reference function does not characterize the electronic state with sufficient accuracy. The applications comprise: the polyenes from ethene to octatetraene (cis- and trans-forms); a number …

An Understanding of the Electrophilic/Nucleophilic Behavior of Electro-Deficient 2,3-Disubstituted 1,3-Butadienes in Polar Diels−Alder Reactions. A D…

2008

The electrophilic/nucleophilic behavior of dimethyl 2,3-dimethylenesuccinate 1, an electron-deficient 2,3-disubstituted 1,3-butadiene, in polar Diels-Alder reactions has been studied using DFT methods at the B3LYP/6-31G(d) level of theory. The electronic nature of bonding of the transition structures involved in the cycloaddition reactions of the diene 1 toward the nucleophilically activated dienophile 6 and the strong electrophilically activated dienophile 7 has been carefully examined within the natural bond orbital (NBO) and the topological analysis of the electron localization function (ELF) frameworks. Additionally, a study of the global electrophilicity pattern of the reagents at the …

On the vertical excitation energy of cyclopentadiene

2004

The vertical excitation energy for the lowest valence pi--pi(*) transition of cyclopentadiene is investigated. Using a combination of high-level theoretical methods and spectroscopic simulations, the vertical separation at the ground state geometry is estimated to be 5.43+/-0.05 eV. This value is intermediate between those calculated with coupled-cluster and multireference perturbation theory methods and is about 0.13 eV higher than the observed maximum in the absorption profile.

X-ray crystal structure and electronic properties of chlorobis(mepirizole)copper(II) tetrafluoroborate (mepirizole = 4-methoxy-2-(5-methoxy-3-methyl-…

1997

Abstract The crystal structure of [Cu(mep)2Cl](BF4)[mep = 4-methoxy-2-(5-methoxy-3-methyl-1H-pyrazol-1-yl)-6-methylpyrimidine] has been determined by X-ray diffraction. The crystal structure is built up of [Cu(mep)2Cl]+ cations and BF4− anions. The structure of the cation involves a five-coordinated CuN4Cl chromophore, with a stereochemistry near to a compressed trigonal bypyramid (TBP) but with a significant degree of distortion towards the square pyramidal (SP) topology. The EPR spectrum is indicative of a mixed dz2/dx2 − y2 ground state for the copper(II) ions, in agreement with the structural data.

Prawo dziecka do wiadomości o swoim pochodzeniu

2017

Politics in play: the playground movement as a socio-political issue in early twentieth-century Finland

2023

This article studies the history of playgrounds in Finland and focuses on the emergence and implementation of the objectives of the international playground movement in the early twentieth century. Specifically, it examines the relations between supervised playgrounds, women’s emancipation, child welfare policies, and political discussion on social class. In doing so, the article illustrates the transnational circulation and implementation of early twentieth century “child-saving” ideas, such as the playground reform. The analysis is done by cross and close reading a wealth of contemporary texts on playgrounds, such as magazines, newspapers, and archival materials. By tracing the interwoven…