Search results for "electron density"
showing 10 items of 428 documents
The nature of inter- and intramolecular interactions in F2OXe…HX (X= F, Cl, Br, I) complexes
2015
Electronic structure of the XeOF2 molecule and its two complexes with HX (X= F, Cl, Br, I) molecules have been studied in the gas phase using quantum chemical topology methods: topological analysis of electron localization function (ELF), electron density, ρ(r), reduced gradient of electron density |RDG(r)| in real space, and symmetry adapted perturbation theory (SAPT) in the Hilbert space. The wave function has been approximated by the MP2 and DFT methods, using APF-D, B3LYP, M062X, and B2PLYP functionals, with the dispersion correction as proposed by Grimme (GD3). For the Xe-F and Xe=O bonds in the isolated XeOF2 molecule, the bonding ELF-localization basins have not been observed. Accord…
Calibration of the width of the NI spectral line at for electron density determination
2002
Abstract The Stark broadening of a NI spectral line at 7915.42 A has been calibrated for electron density determination of low temperature plasmas. The determined simple formula based on measured FWHM is applicable in the electron density range from 3×1015 to 10 16 cm −3 .
Similarities and differences between crystal and enzyme environmental effects on the electron density of drug molecules
2021
Abstract The crystal interaction density is generally assumed to be a suitable measure of the polarization of a low‐molecular weight ligand inside an enzyme, but this approximation has seldomly been tested and has never been quantified before. In this study, we compare the crystal interaction density and the interaction electrostatic potential for a model compound of loxistatin acid (E64c) with those inside cathepsin B, in solution, and in vacuum. We apply QM/MM calculations and experimental quantum crystallography to show that the crystal interaction density is indeed very similar to the enzyme interaction density. Less than 0.1 e are shifted between these two environments in total. Howeve…
A density functional investigation of thiolate-protected bimetal PdAu24(SR)18z clusters: doping the superatom complex
2009
Structure, electronic properties, optical absorption and charging properties of methylthiolate-protected bimetal PdAu(24)(SR)(18)(z) (R = Me) clusters with various charge states (-3or=zor= +3) are investigated by using density functional theory. The results are compared to properties of the well-understood singly anionic pure gold complex Au(25)(SR)(18)((-1)) [J. Akola, M. Walter, H. Häkkinen and H. Grönbeck, J. Am. Chem. Soc., 2008, 130, 3756]. The atomic structure of this all-gold complex can be written in a "divide-and-protect" way [H. Häkkinen, M. Walter and H. Grönbeck, J. Phys. Chem. B, 2006, 110, 9927] as Au(13)[Au(2)(SR)(3)](6)((-1)) where 6 v-shaped Au(2)(SR)(3) ligands protect the…
Experimental and theoretical insights in the alkene-arene intramolecular π-stacking interaction
2016
Chiral acrylic esters derived from biomass were developed as models to have a better insight in the aryl-vinyl π-stacking interactions. Quantum chemical calculations, NMR studies and experimental evidences demonstrated the presence of equilibriums of at least four different conformations: π-stacked and face-to-edge, each of them in an s-cis/s-trans conformation. The results show that the stabilization produced by the π-π interaction makes the π-stacked conformation predominant in solution and this stabilization is slightly affected by the electron density of the aromatic counterpart. Fil: Corne, Valeria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológi…
Residual strain effects on the two-dimensional electron gas concentration of AlGaN/GaN heterostructures
2001
Ga-face AlGaN/GaN heterostructures with different sheet carrier concentrations have been studied by photoluminescence and Raman spectroscopy. Compared to bulk GaN, an energy shift of the excitonic emission lines towards higher energies was observed, indicating the presence of residual compressive strain in the GaN layer. This strain was confirmed by the shift of the E2 Raman line, from which biaxial compressive stresses ranging between 0.34 and 1.7 GPa were deduced. The spontaneous and piezoelectric polarizations for each layer of the heterostructures have been also calculated. The analysis of these quantities clarified the influence of the residual stress on the sheet electron concentratio…
A molecular electron density theory study for [3 + 2] cycloaddition reactions of 1‐pyrroline ‐1‐oxide with disubstituted acetylenes leading to bicycl…
2020
Uncertainties in polarimetric 3D reconstructions of coronal mass ejections
2015
P.P. acknowledges STFC for financial support. Date of Acceptance: 21/01/2015 Aims. The aim of this work is to quantify the uncertainties in the three-dimensional (3D) reconstruction of the location of coronal mass ejections (CMEs) obtained with the so-called polarization ratio technique. The method takes advantage of the different distributions along the line of sight of total (tB) and polarized (pB) brightnesses emitted by Thomson scattering to estimate the average location of the emitting plasma. This is particularly important to correctly identify of CME propagation angles and unprojected velocities, thus allowing better capabilities for space weather forecastings. Methods. To this end, …
Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry
2016
A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical and chemical molecular properties, as proposed by the Density Functional Theory (DFT), the capability for changes in electron density is responsible for molecular reactivity. Within MEDT, the reactivity in Organic Chemistry is studied through a rigorous quantum chemical analysis of the changes of the electron density as well as the energies associated with these changes along the reaction path in order to understand experimental outcomes. St…
Experimental investigations of two doubly excited NI multiplets
2005
Experimental Stark-broadening studies of two NI multiplets ( 1 D)3s 2 D - ( 1 D)3p 2 D° and ( 1 D)3s 2 D - ( 1 D) 3 p 2 F° are reported. Measurements were performed using a wall-stabilized arc operated at atmospheric pressure in helium with small amounts of nitrogen and hydrogen. The Stark broadening parameters: the electron impact width (w e ) and shift (d e ) have been determined.