Topological Descriptors of the Electron Density and the Electron Localization Function in Hydrogen Bond Dimers at Short Intermonomer Distances

2004 ◽  
Vol 108 (7) ◽  
pp. 1177-1188 ◽  
Author(s):  
Luis F. Pacios
Keyword(s):  
Hydrogen Bond ◽  
Electron Density ◽  
Electron Localization Function ◽  
Topological Descriptors ◽  
Electron Localization ◽  
Localization Function

Comparative experimental electron density and electron localization function study of thymidine based on 20 K X-ray diffraction data

2008 ◽  
Vol 64 (3) ◽  
pp. 363-374 ◽  
Author(s):  
Christian B. Hübschle ◽  
Birger Dittrich ◽  
Simon Grabowsky ◽  
Marc Messerschmidt ◽  
Peter Luger
Keyword(s):  
Electron Density ◽  
Electron Localization Function ◽  
Electron Localization ◽  
X Ray Diffraction ◽  
Data Set ◽  
X Ray ◽  
Localization Function ◽  
Intermolecular Contacts ◽  
Multipole Refinement ◽  
First Time

From a high-resolution X-ray data set (sin θ/λ = 1.1 Å−1) measured at 20 K the electron-density distribution of the nucleoside thymidine was derived by a classical multipole refinement and by application of the invariom formalism. Owing to the presence of the heteroaromatic thymine ring system two invariom models were compared which considered the nearest and next-nearest neighbors for the invariom assignments. Differences between the two invariom models were small for the bond topological and atomic properties – about five times smaller than differences with the classical multipole refinement. Even the latter differences are in the uncertainty ranges which are commonly observed in experimental charge-density work and were found in molecular regions involved in intermolecular contacts. The application of the constrained wavefunction-fitting approach allowed the electron localization function (ELF) to be obtained from the experimental X-ray data, which was graphically represented and topologically analyzed. ELF basin populations were derived from experiment for the first time. The electron populations in the disynaptic valence basins were related quantitatively to bond orders.

Topological analysis of the electron density and of the electron localization function of pyrene and its radicals

2005 ◽  
Vol 308 (1-2) ◽  
pp. 181-192 ◽  
Author(s):  
Jesús Hernández-Trujillo ◽  
Isidoro García-Cruz ◽  
José Manuel Martínez-Magadán
Keyword(s):  
Electron Density ◽  
Topological Analysis ◽  
Electron Localization Function ◽  
Electron Localization ◽  
Localization Function

WinXPRO: a program for calculating crystal and molecular properties using multipole parameters of the electron density

2002 ◽  
Vol 35 (3) ◽  
pp. 371-373 ◽  
Author(s):  
Adam Stash ◽  
Vladimir Tsirelson
Keyword(s):  
Operating System ◽  
Electric Field ◽  
Computer Program ◽  
Electron Density ◽  
Molecular Properties ◽  
Electron Localization Function ◽  
Electron Localization ◽  
Crystal Potential ◽  
Localization Function ◽  
Kinetic And Potential Energies

The computer programWinXPROenables the calculation of crystal and molecular properties using the multipole parameters of the electron density. The list of properties includes the electron density and its topological and electric field characteristics, the local kinetic and potential energies, the electron localization function, and the effective crystal potential.WinXPROworks under the Windows operating system and can utilize any existing graphics program to display output.

scholarly journals Comparison of the Electron Localization Function and Deformation Electron Density Maps for Selected Earth Materials

2005 ◽  
Vol 109 (44) ◽  
pp. 10022-10027 ◽  
Author(s):  
G. V. Gibbs ◽  
D. F. Cox ◽  
N. L. Ross ◽  
T. D. Crawford ◽  
R. T. Downs ◽  
...  
Keyword(s):  
Electron Density ◽  
Electron Localization Function ◽  
Electron Localization ◽  
Localization Function ◽  
Density Maps ◽  
Deformation Electron Density

Testing the tools for revealing and characterizing the iodine–iodine halogen bond in crystals

2017 ◽  
Vol 73 (2) ◽  
pp. 217-226 ◽  
Author(s):  
Ekaterina Bartashevich ◽  
Irina Yushina ◽  
Kristina Kropotina ◽  
Svetlana Muhitdinova ◽  
Vladimir Tsirelson
Keyword(s):  
Electron Density ◽  
Halogen Bond ◽  
Electron Shell ◽  
Electron Localization Function ◽  
Electron Localization ◽  
Localization Function ◽  
Non Covalent Interactions ◽  
The One ◽  
Covalent Interactions

To understand what tools are really suitable to identify and classify the iodine–iodine non-covalent interactions in solid organic polyiodides, we have examined the anisotropy of the electron density within the iodine atomic basin along and across the iodine–iodine halogen bond using the Laplacian of electron density, one-electron potential and electron localization function produced by Kohn–Sham calculations with periodic boundary conditions. The Laplacian of electron density exhibits the smallest anisotropy and yields a vague picture of the outermost electronic shells. The one-electron potential does not show such a deficiency and reveals that the valence electron shell for the halogen-bond acceptor iodine is always wider than that for the halogen-bond donor iodine along its σ-hole direction. We have concluded that the one-electron potential is the most suitable for classification of the iodine–iodine bonds and interactions in complicated cases, while the electron localization function allows to distinguish the diiodine molecule bonded with the monoiodide anion from the typical triiodide anion.

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