Intermolecular Interactions in the Crystal of a New Nickel(II)-cobalt(II)- nickel(II) Trinuclear Complex Containing a Macrocyclic Complex Ligand

2004 ◽  
Vol 59 (7) ◽  
pp. 757-762 ◽  
Author(s):  
Xiao-Zeng Li ◽  
Bao-Lin Liu ◽  
Juen-Hong He ◽  
Dai-Zheng Liao
Keyword(s):  
Macrocyclic Complex ◽  
Trinuclear Complex ◽  
Supramolecular Network ◽  
Coordination Environment ◽  
X Ray ◽  
Square Planar ◽  
Distorted Octahedral ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Complex Ligand

A new trinuclear complex [Co(NiL)2(H2O)2](ClO4)2 was synthesized by using a macrocyclic complex ligand [NiL], where L is the dianion of diethyl-5,6,7,8,16,17-hexahydro-6,7-dioxo-16Hdibenzo[ e,n] [1,4,8,12]tetraazacyclopentadecine-13,19-dicarboxylate. X-ray analysis revealed that the two Ni(II) ions have the same distorted N4 square planar coordination geometries. The Co(II) ion resides in a distorted octahedral O6 coordination environment. In the crystal, π···π interaction between a phenyl ring and three non-aromatic π-systems involving Ni and N atoms was observed together with C-H···O and O-H···O hydrogen bonds. These non-covalent interactions link the dications and the perchlorate anions to form a 3D supramolecular network.

scholarly journals Phosphorus Kβ X-Ray emission spectroscopy detects non-covalent interactions of phosphate biomolecules in situ

2021 ◽  
Author(s):  
Zachary Mathe ◽  
Olivia McCubbin Stepanic ◽  
Sergey Peredkov ◽  
Serena DeBeer
Keyword(s):  
Nucleic Acids ◽  
Emission Spectroscopy ◽  
Adenine Nucleotides ◽  
X Ray ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Phosphate Groups

Phosphorus is ubiquitous in biochemistry, found in the phosphate groups of nucleic acids and the energy-transferring system of adenine nucleotides (e.g. ATP). Kβ X-ray emission spectroscopy (XES) at phosphorus has...

scholarly journals Synthesis, Characterization, and Non-Covalent Interactions of Palladium(II)-Amino Acid Complexes

Molecules ◽  
2021 ◽  
Vol 26 (14) ◽  
pp. 4331
Author(s):  
David B. Hobart ◽  
Michael A. G. Berg ◽  
Hannah M. Rogers ◽  
Joseph S. Merola
Keyword(s):  
Amino Acid ◽  
High Resolution Mass Spectrometry ◽  
Resonance Spectroscopy ◽  
Spectroscopic Techniques ◽  
X Ray Diffraction ◽  
Amino Acid Complexes ◽  
Acetone Water ◽  
Square Planar ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The reaction of palladium(II) acetate with acyclic amino acids in acetone/water yields square planar bis-chelated palladium amino acid complexes that exhibit interesting non-covalent interactions. In all cases, complexes were examined by multiple spectroscopic techniques, especially HRMS (high resolution mass spectrometry), IR (infrared spectroscopy), and 1H NMR (nuclear magnetic resonance) spectroscopy. In some cases, suitable crystals for single crystal X-ray diffraction were able to be grown and the molecular structure was obtained. The molecular geometries of the products are discussed. Except for the alanine complex, all complexes incorporate water molecules into the extended lattice and exhibit N-H···O and/or O···(HOH)···O hydrogen bonding interactions. The non-covalent interactions are discussed in terms of the extended lattice structures exhibited by the structures.

scholarly journals Crystal and molecular structure and 31P and 195Pt nmr spectroscopy of [Pt3S2(PMe2Ph)6][BEt4]2; a trinuclear complex containing triply-bridging sulphide ligands

1984 ◽  
Vol 62 (4) ◽  
pp. 696-702 ◽  
Author(s):  
Gordon William Bushnell ◽  
Keith Roger Dixon ◽  
Reiko Ono ◽  
Alan Pidcock
Keyword(s):  
Trinuclear Complex ◽  
Complete Analysis ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Metal Interactions ◽  
Nuclear Magnetic Resonance Spectra ◽  
Square Planar ◽  
Metal Metal ◽  
Pd Complexes

An X-ray diffraction study of [Pt3S2(PMe2Ph)6][BEt4]2 shows that it crystallises in the monoclinic space group, C2/c, with a = 15.447(2), b = 18.033(3), c = 26.505(5) Å, β = 96.73(2)°. The cation consists of three, distorted, square-planar cis-PtS2(PMe2Ph)2 moieties combined by sharing of the two sulphur atoms to produce a central Pt3S2 unit with C2 symmetry and Pt—Pt distances of 3.182(1) Å (one edge) and 3.108(1) Å (two edges). Complete analysis and computer simulation of 31P{1H} and 195Pt{1H} nuclear magnetic resonance spectra give values for 1J(Pt—P), 3202 Hz; 3J(Pt—P), −25 Hz; and 2J(Pt—Pt), 476 Hz. The structure is compared with previous results for analogous Ni and Pd complexes and the structural and nmr parameters are discussed with reference to the possibility of metal–metal interactions.

scholarly journals Crystal structure of tetraaquabis(1,3-dimethyl-2,6-dioxo-7H-purin-7-ido-κN7)cobalt(II)

2017 ◽  
Vol 73 (9) ◽  
pp. 1302-1304 ◽  
Author(s):  
Hicham El Hamdani ◽  
Mohammed El Amane ◽  
Carine Duhayon
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Title Complex ◽  
Water Molecules ◽  
Supramolecular Network ◽  
Coordination Environment ◽  
Distorted Octahedral Coordination ◽  
Distorted Octahedral ◽  
Intramolecular Hydrogen ◽  
Distorted Octahedral Coordination Environment

The title complex, [Co(C7H7N4O2)2(H2O)4], comprises mononuclear molecules consisting of a CoIIion, two deprotonated theophylline ligands (systematic name: 1,3-dimethyl-7H-purine-2,6-dione) and four coordinating water molecules. The CoIIatom lies on an inversion centre and has a slightly distorted octahedral coordination environment, with two N atoms of twotrans-oriented theophylline ligands and the O atoms of four water molecules. An intramolecular hydrogen bond stabilizes this conformation. A three-dimensional supramolecular network structure is formed by intermolecular O—H...O and O—H...N hydrogen bonds.

scholarly journals Thermal solid-state Z/E isomerization of 2-alkylidene-4-oxothiazolidines: Effects of non-covalent interactions

2011 ◽  
Vol 76 (3) ◽  
pp. 317-328 ◽  
Author(s):  
Zdravko Dzambaski ◽  
Milovan Stojanovic ◽  
Marija Baranac-Stojanovic ◽  
Dragica Minic ◽  
Rade Markovic
Keyword(s):  
Solid State ◽  
1H Nmr Spectroscopy ◽  
Amorphous State ◽  
Intramolecular Hydrogen Bonding ◽  
Scanning Calorimetry ◽  
X Ray ◽  
Configurational Isomerization ◽  
Non Covalent Interactions ◽  
Intramolecular Hydrogen ◽  
Covalent Interactions

Configurational isomerization of stereo-defined 5-substituted and unsubstituted 2-alkylidene-4-oxothiazolidines 1 in the solid state, giving the Z/E mixtures in various ratios, was investigated by 1H-NMR spectroscopy, X-ray powder crystallography and differential scanning calorimetry (DSC). The Z/E composition can be rationalized in terms of non-covalent interactions, involving intermolecular and intramolecular hydrogen bonding and directional non-bonded 1,5-type S...O interactions. X-Ray powder crystallography, using selected crystalline (Z)-4- oxothiazolidine substrates, revealed transformation to the amorphous state during the irreversible Z ? E process. A correlation between previous results on the Z/E isomerization in solution and now in the solid state was established.

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.

A new three-dimensional CdIIsupramolecular framework constructed from the 1-[(1H-tetrazol-5-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane ligand

2015 ◽  
Vol 71 (2) ◽  
pp. 93-96 ◽  
Author(s):  
Qiang Li ◽  
Hui-Ting Wang ◽  
Lin Zhou
Keyword(s):  
Crystal Packing ◽  
Three Dimensional ◽  
Supramolecular Network ◽  
Stacking Interactions ◽  
X Ray Diffraction ◽  
One Dimensional ◽  
X Ray ◽  
Distorted Octahedral Coordination Geometry ◽  
Distorted Octahedral ◽  
Cl Atoms

A new tetrazole–metal supramolecular compound, di-μ-chlorido-bis(trichlorido{1-[(1H-tetrazol-5-yl-κN2)methyl]-1,4-diazoniabicyclo[2.2.2]octane}cadmium(II)), [Cd2(C8H16N6)2Cl8], has been synthesized and structurally characterized by single-crystal X-ray diffraction. In the structure, each CdIIcation is coordinated by five Cl atoms (two bridging and three terminal) and by one N atom from the 1-[(1H-tetrazol-5-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane ligand, adopting a slightly distorted octahedral coordination geometry. The bridging bicyclo[2.2.2]octane and chloride ligands link the CdIIcations into one-dimensional ribbon-like N—H...Cl hydrogen-bonded chains along thebaxis. An extensive hydrogen-bonding network formed by N—H...Cl and C—H...Cl hydrogen bonds, and interchain π–π stacking interactions between adjacent tetrazole rings, consolidate the crystal packing, linking the poymeric chains into a three-dimensional supramolecular network.

Structure of N-(5-ethyl-[1,3,4]-thiadiazole-2-yl)toluenesulfonamide by combined X-ray powder diffraction, 13C solid-state NMR and molecular modelling

2010 ◽  
Vol 66 (6) ◽  
pp. 615-621 ◽  
Author(s):  
Adriana Hangan ◽  
Gheorghe Borodi ◽  
Xenia Filip ◽  
Carmen Tripon ◽  
Cristian Morari ◽  
...  
Keyword(s):  
Solid State ◽  
Powder Diffraction ◽  
Molecular Modelling ◽  
Solid State Nmr ◽  
X Ray ◽  
Structure Solution ◽  
Non Covalent Interactions ◽  
Projector Augmented Wave ◽  
Covalent Interactions ◽  
Microcrystalline Powder

The crystal structure solution of the title compound is determined from microcrystalline powder using a multi-technique approach that combines X-ray powder diffraction (XRPD) data analysis based on direct-space methods with information from 13C solid-state NMR (SSNMR), and molecular modelling using the GIPAW (gauge including projector augmented-wave) method. The space group is Pbca with one molecule in the asymmetric unit. The proposed methodology proves very useful for unambiguously characterizing the supramolecular arrangement adopted by the N-(5-ethyl-[1,3,4]-thiadiazole-2-yl)toluenesulfonamide molecules in the crystal, which consists of extended double strands held together by C—H...π non-covalent interactions.

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