Search results for "POLARIZABILITY"
showing 10 items of 240 documents
Electronic structure and properties of MAu and MOH, where M = Tl and Nh: New data
2018
Abstract Properties of the MAu and MOH (M = Tl and element 113, Nh) molecules were calculated using the 2c-DFT method. The obtained data are needed for evaluation of reactivity of Nh studied by gas-phase chromatography experiments. Results show that Nh should be less reactive (or more volatile) than Tl, both with respect to gold and the hydroxyl group. The reason for that are strong relativistic effects on the valence 7s and 7p electron shells. In difference to the atoms, NhOH may be less volatile than TlOH due to its larger both dipole moment and anisotropic polarizability.
Host–guest complexes of conformationally flexible C-hexyl-2-bromoresorcinarene and aromatic N-oxides: solid-state, solution and computational studies
2018
Host–guest complexes of C-hexyl-2-bromoresorcinarene (BrC6) with twelve potential aromatic N-oxide guests were studied using single crystal X-ray diffraction analysis and 1H NMR spectroscopy. In the solid state, of the nine obtained X-ray crystal structures, eight were consistent with the formation of BrC6-N-oxide endo complexes. The lone exception was from the association between 4-phenylpyridine N-oxide and BrC6, in that case the host forms a self-inclusion complex. BrC6, as opposed to more rigid previously studied C-ethyl-2-bromoresorcinarene and C-propyl-2-bromoresorcinarene, undergoes remarkable cavity conformational changes to host different N-oxide guests through C–H···π(host) intera…
Influence of structure on the polarizability of hydrated methane sulfonic acid clusters
2015
Abstract: The relationship between polarizability and structure is investigated in methane sulfonic acid (MSA) and in 36 hydrated MSA clusters. The polarizabilities are calculated at B3LYP and MP2 level and further partitioned into molecular contributions using classic and iterative Hirshfeld methods. The differences in the two approaches for partitioning of polarizabilities are thoroughly analyzed. The polarizabilities of the molecules are found to be influenced in a systematic way by the hydrogen bond network in the clusters, proton transfer between MSA and water molecules, and weak interactions between water molecules and the methyl group of MSA.
Sum rules across the unpolarized Compton processes involving generalized polarizabilities and moments of nucleon structure functions
2018
We derive two new sum rules for the unpolarized doubly virtual Compton scattering process on a nucleon, which establish novel low-$Q^2$ relations involving the nucleon's generalized polarizabilities and moments of the nucleon's unpolarized structure functions $F_1(x,Q^2)$ and $F_2(x,Q^2)$. These relations facilitate the determination of some structure constants which can only be accessed in off-forward doubly virtual Compton scattering, not experimentally accessible at present. We perform an empirical determination for the proton and compare our results with a next-to-leading-order chiral perturbation theory prediction. We also show how these relations may be useful for a model-independent …
Nitroanilines as Quenchers of Pyrene Fluorescence
2012
The quenching of pyrene and 1‐methylpyrene fluorescence by nitroanilines (NAs), such as 2‐, 3‐, and 4‐nitroaniline (2‐NA, 3‐NA, and 4‐NA, respectively), 4‐methyl‐3‐nitroaniline (4‐M‐3‐NA), 2‐methyl‐4‐nitroaniline (2‐M‐4‐NA), and 4‐methyl‐3,5‐dinitroaniline (4‐M‐3,5‐DNA), are studied in toluene and 1,4‐dioxane. Steady‐state fluorescence data show the higher efficiency of the 4‐NAs as quenchers and fit with a sphere‐of‐action model. This suggests a 4‐NA tendency of being in close proximity to the fluorophore, which could be connected with their high polarity/hyperpolarizability. In addition, emission and excitation spectra evidence the formation of emissive pyrene—NA ground‐state complexes in…
Synthesis of Boron-Iodinated o-Carborane Derivatives. Water Stability of the Periodinated Monoprotic Salt
2006
Boron periodination of o-carborane has been achieved by taking account of the fact that B atoms in the cluster are of two types, i.e., those adjacent to both C atoms and the remainder. The high number of nonequivalent leaving groups opens the possibility through B-C coupling to materials with novel possibilities and to self-assembling due to the enhanced polarizability of the C-H bond. Periodination has accentuated the acidity of the carborane, and monoprotic salts are stable in water.
Getting discriminant functions of antibacterial activity from physicochemical and topological parameters.
2001
Linear discriminant analysis has been demonstrated to be a very useful tool in the selection and design of new drugs. Up to now we have used it through the search of a topological pattern of activity. In this work our goal is to calculate a complete set of physicochemical parameters using semiempirical (quantum chemical) calculations as well as topological indices (TIs) and try to find out any discriminant function for antibacterial activity through the combined use of both types of descriptors. The physicochemical parameters, such as heat of formation, HOMO, LUMO, dipole moment, polarizability, hyperpolarizability, PM3 generated IR vibrational frequencies, etc., were calculated using PM3 H…
Langmuir-Blodgett films of indandione-1,3 pyridinium betaine. III: Linear dichroism and non-linear optical properties
1996
Linear dichroism and second-harmonic generation (SHG) have been measured in Langmuir-Blodgett (LB) multilayers of Z-type structure of amphiphilic indandione-1,3 pyridinium betaine (IPB) with an aliphatic tail containing 17 carbon atoms (C171PB). The dichr
The Electrostatic Expansion of Linear Polyelectrolytes: Effects of Gegenions, Co-ions, and Hydrophobicity
1997
The molar mass and ionic strength dependence of the dimensions of hydrophobically modified poly(vinylpyridinium) cations are demonstrated to be almost perfectly described by a theoretical expression derived on the basis of only excluded volume considerations. Generally, the effective charge density of the polyions decreases significantly with increasing hydrophobicity and with increasing polarizability of the gegenions. Unexpectedly, the intrinsic excluded volume effect which becomes dominating at high ionic strength not only depends on the hydrophobicity of the polyion but also significantly increases with decreasing polarizability of the gegenions (i.e., if the iodide gegenions are replac…
Light-Front Interpretation of Proton Generalized Polarizabilities
2009
We extend the recently developed formalism to extract light-front quark charge densities from nucleon form factor data to the deformations of these quark charge densities when applying an external electric field. We show that the resulting induced polarizations can be extracted from proton generalized polarizabilities. The available data for the generalized electric polarizabilitiy of the proton yield a pronounced structure in its induced polarization at large transverse distances, which will be pinned down by forthcoming high precision virtual Compton scattering experiments.