Anharmonic motion in experimental charge-density investigations

Experimental charge density from electron microscopic maps.

The charge density (CD) distribution of an atom is the difference per unit volume between the positive charge of its nucleus and the distribution of the negative charges carried by the electrons that are associated with it. The CDs of the atoms in macromolecules are responsible for their electrostatic potential (ESP) distributions, which can now be visualized using cryo-electron microscopy at h...

Experimental charge density of N-phenylurea

Urea and its derivatives have been the subject of extensive experimental and theoretical studies, using many techniques, mainly because of interesting physical and chemical properties [1-4]. Here we report a preliminary results of charge density study of N-phenylurea using synchrotron diffraction data collected at beamline F1 at HASYLAB/DESY. Although known from literature [1], the structure wa...

Anharmonic effects on charge and orbital order.

Experimental surface charge density of the Si „100...-2Ã1H surface

J. Ciston,1 L. D. Marks,1 R. Feidenhans’l,2 O. Bunk,3 G. Falkenberg,4 and E. M. Lauridsen5 1Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA 2Niels Bohr Institute, Copenhagen University, DK-2100 Copenhagen, Denmark 3Paul Scherrer Institut, Swiss Light Source, 5232 Villigen PSI, Switzerland 4HASYLAB at DESY, Notkestrasse 85, 22603 Hamburg, G...

Systematic experimental charge density analysis of anion receptor complexes.

The first systematic electronic resolution study of a series of urea-based anion receptor complexes is presented. The hydrogen bonding in these multi-component systems was fully characterised using Bader's Quantum Theory of Atoms In Molecules (QTAIM) with the strength of the various N-H···anion hydrogen bonds quantified and the individual contributions of different intermolecular forces to the ...