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

A First Experimental Electron Density Study on a C70 Fullerene: (C70C2F5)10

2010 ◽  
Vol 65 (1) ◽  
pp. 1-7 ◽  
Author(s):  
Roman Kalinowski ◽  
Manuela Weber ◽  
Sergey I. Troyanov ◽  
Carsten Paulmann ◽  
Peter Luger
Keyword(s):  
High Resolution ◽  
Electron Density ◽  
Theoretical Calculations ◽  
Asymmetric Unit ◽  
Data Set ◽  
X Ray ◽  
Atomic Properties ◽  
Density Methods ◽  
Experimental Electron Density ◽  
Density Study

The electron density of the C70 fullerene C70(C2F5)10 was determined from a high-resolution X-ray data set measured with synchrotron radiation (beamline F1 of Hasylab/DESY, Germany) at a temperature of 100 K. With 140 atoms in the asymmetric unit this fullerene belongs to the largest problems examined until now by electron density methods. Using the QTAIM formalism quantitative bond topological and atomic properties have been derived and compared with the results of theoretical calculations on the title compound and on free C70

Binding of Genistein to the Estrogen Receptor Based on an Experimental Electron Density Study

2007 ◽  
Vol 129 (48) ◽  
pp. 15013-15021 ◽  
Author(s):  
Eric J. Yearley ◽  
Elizabeth A. Zhurova ◽  
Vladimir V. Zhurov ◽  
A. Alan Pinkerton
Keyword(s):  
Estrogen Receptor ◽  
Electron Density ◽  
Experimental Electron Density ◽  
Density Study

Experimental Electron-Density Study of 4-Cyanoimidazolium-5-olate at 120 K

1998 ◽  
Vol 54 (1) ◽  
pp. 66-72 ◽  
Author(s):  
R. Bianchi ◽  
G. Gervasio ◽  
G. Viscardi
Keyword(s):  
Electron Density ◽  
Electron Distribution ◽  
Atomic Charges ◽  
Stacking Interactions ◽  
Molecular Dipole ◽  
X Ray ◽  
Hartree Fock ◽  
Experimental Electron Density ◽  
Density Study ◽  
Molecular Stacking

This paper presents an analysis of the electron density in 4-cyanoimidazolium-5-olate, determined by the rigid pseudoatom model from accurate X-ray data measured at 120 K. A comparison of the electrostatic potential between experiment and theory is given for the isolated molecule. The results confirm the typical mesoionic electron distribution of the title compound and the presence of three hydrogen bonds in the crystal structure. The atomic charges and molecular dipole moment derived from the ab initio Hartree–Fock method are close to those obtained from the multipole model, which includes the kappa radial parameters. Electrostatic energies are also calculated for hydrogen bonding and molecular stacking interactions.

Experimental electron density study of the supramolecular aggregation between 4,4′-dipyridyl-N,N′-dioxide and 1,4-diiodotetrafluorobenzene at 90 K

2004 ◽  
Vol 60 (5) ◽  
pp. 559-568 ◽  
Author(s):  
Riccardo Bianchi ◽  
Alessandra Forni ◽  
Tullio Pilati
Keyword(s):  
Electron Density ◽  
Halogen Bond ◽  
X Ray Diffraction ◽  
One Dimensional ◽  
X Ray ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Experimental Electron Density ◽  
Supramolecular Aggregation ◽  
Density Study

The electron density of the halogen-bonded complex of 4,4′-dipyridyl-N,N′-dioxide (bpNO) with 1,4-diiodotetrafluorobenzene (F4dIb) at 90 K has been determined by X-ray diffraction and analysed. The nature of the I...O intermolecular bond connecting the bpNO and F4dIb molecules into one-dimensional infinite chains, as well as the other non-covalent interactions present in the crystal, such as C—H...O, C—H...F and C—H...I hydrogen bonds and C...C, C...N, C...I and F...F interactions, have been investigated. The integration of electron density over the atomic basins reveals the electrostatic nature of the I...O halogen bond, which is very similar to a previously analysed I...N halogen bond.

Experimental Electron Density Study of the Mg−Mg Bonding Character in a Magnesium(I) Dimer

2009 ◽  
Vol 131 (12) ◽  
pp. 4208-4209 ◽  
Author(s):  
Jacob Overgaard ◽  
Cameron Jones ◽  
Andreas Stasch ◽  
Bo B. Iversen
Keyword(s):  
Electron Density ◽  
Experimental Electron Density ◽  
Density Study
Sign in / Sign up

Export Citation Format

Share Document