Probing Stereoelectronic Interactions in an O–N–O Unit by the Atomic Energies: Experimental and Theoretical Electron Density Study

2013 ◽  
Vol 117 (14) ◽  
pp. 3084-3092 ◽  
Author(s):  
Yulia V. Nelyubina ◽  
Konstantin A. Lyssenko
Keyword(s):  
Electron Density ◽  
Stereoelectronic Interactions ◽  
Density Study

An experimental electron density study on “1-zirconacyclopent-3-yne”

2006 ◽  
pp. 1233 ◽  
Author(s):  
Daisuke Hashizume ◽  
Noriyuki Suzuki ◽  
Teiji Chihara
Keyword(s):  
Electron Density ◽  
Experimental Electron Density ◽  
Density Study

Experimental electron density study of ethylene oxide at 100 K

2008 ◽  
Vol 64 (3) ◽  
pp. 397-400 ◽  
Author(s):  
Simon Grabowsky ◽  
Manuela Weber ◽  
Jürgen Buschmann ◽  
Peter Luger
Keyword(s):  
Ethylene Oxide ◽  
Electron Density ◽  
Density Functional ◽  
High Strain ◽  
Membered Ring ◽  
Topological Properties ◽  
X Ray ◽  
Multipole Refinement ◽  
Experimental Electron Density ◽  
Density Study

The experimental electron density of ethylene oxide was derived from a multipole refinement of 100 K X-ray data and complemented by density-functional calculations at experimental and optimized geometry. Atomic and bond-topological properties were derived using the atoms-in-molecules (AIM) formalism. The high strain in the three-membered ring molecule is mainly expressed by the high ellipticities of the three bonds in this ring, while the bond paths are only slightly bent for the C—C bond, but are virtually straight for the C—O bond.

Weak interactions in chain polymers [M(μ-X)2 L 2]∞ (M = Zn, Cd; X = Cl, Br; L = substituted pyridine) – an electron density study

2009 ◽  
Vol 65 (5) ◽  
pp. 600-611 ◽  
Author(s):  
Ruimin Wang ◽  
Christian W. Lehmann ◽  
Ulli Englert
Keyword(s):  
Hydrogen Bonds ◽  
Electron Density ◽  
Critical Points ◽  
Weak Interactions ◽  
Data Sets ◽  
X Ray Diffraction ◽  
Density Distributions ◽  
The One ◽  
Experimental Electron Density ◽  
Density Study

The experimental electron-density distributions in crystals of five chain polymers [M(μ-X)2(py)2] (M = Zn, Cd; X = Cl, Br; py = 3,5-substituted pyridine) have been obtained from high-resolution X-ray diffraction data sets (sin θ/λ > 1.1 Å−1) at 100 K. Topological analyses following Bader's `Atoms in Molecules' approach not only confirmed the existence of (3, −1) critical points for the chemically reasonable and presumably strong covalent and coordinative bonds, but also for four different secondary interactions which are expected to play a role in stabilizing the polymeric structures which are unusual for Zn as the metal center. These weaker contacts comprise intra- and inter-strand C—H...X—M hydrogen bonds on the one hand and C—X...X—C interhalogen contacts on the other hand. According to the experimental electron-density studies, the non-classical hydrogen bonds are associated with higher electron density in the (3, −1) critical points than the halogen bonds and hence are the dominant interactions both with respect to intra- and inter-chain contacts.

Experimental electron density study of 1,2,4-triazole at 15 K. A comparison with ab initio-calculations

1997 ◽  
Vol 212 (3) ◽  
Author(s):  
P. Fuhrmann ◽  
T. Koritsánszky ◽  
P. Luger
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Density ◽  
Diffraction Data ◽  
Topological Properties ◽  
X Ray Diffraction ◽  
X Ray ◽  
Experimental Electron Density ◽  
Density Study

AbstractTopological properties and the Laplacian function of the electron density of 1,2,4-triazole have been determined from X-ray diffraction data collected at 15 K. 1,2,4-Triazole, C

Experimental and Theoretical Electron Density Study of Estrone

2006 ◽  
Vol 128 (27) ◽  
pp. 8849-8861 ◽  
Author(s):  
Elizabeth A. Zhurova ◽  
Chérif F. Matta ◽  
Nan Wu ◽  
Vladimir V. Zhurov ◽  
A. Alan Pinkerton
Keyword(s):  
Electron Density ◽  
Density Study
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