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 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

Electron density of a benzoylated tetrafructopyranose

2022 ◽  
Vol 0 (0) ◽  
Author(s):  
Peter Luger ◽  
Birger Dittrich
Keyword(s):  
Electron Density ◽  
X Ray Diffraction ◽  
X Ray ◽  
Atomic Properties ◽  
Phenyl Rings ◽  
Structural Database ◽  
Non Covalent Interactions ◽  
Weak Surface ◽  
Average Bond ◽  
Covalent Interactions

Abstract The electron density distribution (EDD) of a tetrasaccharide composed of four benzoylated fructopyranosyl units was obtained by refinement with scattering factors from the invariom library. X-ray diffraction data was downloaded from the Cambridge Structural Database (CSD). Bond topological and atomic properties were obtained by application of Bader’s QTAIM formalism. From a large number of 105 C–C bonds in the molecule average bond orders for 33 single and 72 aromatic bonds were calculated yielding values of 1.33 and 1.61. Molecular Hirshfeld and electrostatic potential (ESP) surfaces show that only weak non-covalent interactions exist. The phenyl rings of the benzoyl fragments in the outer regions of the molecule generate a positive ESP shell with repulsive properties between adjacent molecules. Weak surface interactions result in a rather unusual low density around 1.3 g cm−3, which is understandable when compared to other carbohydrates where strong O–H⋯O hydrogen bonds allow a 20% more dense packing with densities >1.5 g cm−3 as determined by single crystal X-ray diffraction.

scholarly journals Halogen Bonding in New Dichloride-Cobalt(II) Complex with Iodo Substituted Chalcone Ligands

Crystals ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 354 ◽  
Author(s):  
Lukáš Masaryk ◽  
Ján Moncol ◽  
Radovan Herchel ◽  
Ivan Nemec
Keyword(s):  
Density Functional ◽  
Halogen Bond ◽  
Halogen Bonding ◽  
Noncovalent Interaction ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
The Density Functional Theory ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The synthesis and properties of new chalcone ligand 4I-L ((2E)-1-[4-(1H-imidazol-1-yl)phenyl]-3-(4-iodophenyl)prop-2-en-1-one) and tetracoordinate Co(II) complex [Co(4I-L)2Cl2], (1a), are reported in this article. Upon recrystallization of 1a, the single crystals of [Co(4I-L)4Cl2]·2DMF·3Et2O (1b) were obtained and crystal structure was determined using X-ray diffraction. The non-covalent interactions in 1b were thoroughly analyzed and special attention was dedicated to interactions formed by the peripheral iodine substituents. The density functional theory (DFT), atoms in molecule (AIM) and noncovalent interaction (NCI) methods and electronic localization function (ELF) calculations were used to investigate halogen bond formed between the iodine functional groups and co-crystallized molecules of diethyl ether.

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.

scholarly journals A variable-temperature X-ray diffraction and theoretical study of conformational polymorphism in a complex organic molecule (DTC)

RSC Advances ◽  
2018 ◽  
Vol 8 (67) ◽  
pp. 38445-38454 ◽  
Author(s):  
Andrea Gionda ◽  
Giovanni Macetti ◽  
Laura Loconte ◽  
Silvia Rizzato ◽  
Ahmed M. Orlando ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Crystal Packing ◽  
Variable Temperature ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
X Ray ◽  
Complex Organic Molecule ◽  
Non Covalent Interactions ◽  
Complex Organic ◽  
Covalent Interactions

A small conformational change in the asymmetric unit has a significant effect on how non-covalent interactions determine (i) the crystal packing and (ii) the effect of T on the relative balance of electrostatics and dispersion–repulsions.

Experimental charge density and electrostatic potential of glycyl-L-threonine dihydrate

2000 ◽  
Vol 56 (1) ◽  
pp. 155-165 ◽  
Author(s):  
Farid Benabicha ◽  
Virginie Pichon-Pesme ◽  
Christian Jelsch ◽  
Claude Lecomte ◽  
Ahmed Khmou
Keyword(s):  
Electron Density ◽  
Electrostatic Potential ◽  
Electron Density Distribution ◽  
Crystal Data ◽  
X Ray Diffraction ◽  
Topological Methods ◽  
X Ray ◽  
Molecular Electron ◽  
Experimental Electron Density ◽  
Experimental Charge Density

The experimental electron density distribution in glycyl-L-threonine dihydrate has been investigated using single-crystal X-ray diffraction data at 110 K to a resolution of (sin θ/λ) = 1.2 Å−1. Multipolar pseudo-atom refinement was carried out against 5417 observed data and the molecular electron density was analyzed using topological methods. The experimental electrostatic potential around the molecule is discussed in terms of molecular interactions. Crystal data: C6H12N2O4.2H2O, Mr = 212.2, orthorhombic, P212121, Z = 4, F(000) = 456 e, T = 110 K, a = 9.572 (3), b = 10.039 (3), c = 10.548 (2) Å, V = 1013.6 (4) Å3, Dx = 1.3 g cm−3, µ = 1.2 cm−1 for λMo = 0.7107 Å.

Dynamic constitutional hybrid materials-toward adaptive self-organized devices

2009 ◽  
Vol 1189 ◽  
Author(s):  
Mihail Barboiu ◽  
Adinela Cazacu ◽  
Simona Mihai ◽  
Yves-Marie Legrand ◽  
Arie van der Lee
Keyword(s):  
Hybrid Materials ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrophobic Silica ◽  
Self Organized ◽  
Non Covalent Interactions ◽  
Covalent Interactions

AbstractDynamic constitutional hybrid materials in which the functional self-organized macrocycles are reversibly connected with the inorganic silica mesopores through hydrophobic non-covalent interactions. Supramolecular columnar self-organized architectures confined within scaffolding hydrophobic silica mesopores can be structurally determined by using X-ray diffraction techniques.

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

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