scholarly journals The Use of Hirshfeld Surface Analysis Tools to Study the Intermolecular Interactions in Single Molecule Magnets

Crystals ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 1246
Author(s):  
Vassilis Psycharis ◽  
Despina Dermitzaki ◽  
Catherine P. Raptopoulou
Keyword(s):  
Intermolecular Interactions ◽  
Single Molecule ◽  
Theoretical Calculations ◽  
Hirshfeld Surface ◽  
Single Molecule Magnets ◽  
Quantum Tunneling Of Magnetization ◽  
Hirshfeld Surfaces ◽  
Analysis Tools ◽  
Hirshfeld Analysis ◽  
Different Types

Intermolecular interactions have proved to play an important role in properties of SMMs such as quantum tunneling of magnetization (QTM), and they also reduce the rate of magnetic relaxation, as through the influence they have on QTM, they quicken the reverse of magnetization. In addition, they are considered as the generative cause of the exchange-biased phenomenon. Using the Hirshfeld analysis tools, all the intermolecular interactions of a molecule and its neighbors are revealed, and this leads to a systematic study of the observed interactions, which could probably be helpful in other studies, such as theoretical calculations. In addition, they could be helpful to design new systems because intermolecular interactions in SMMs have been proposed as a probable tool to monitor their properties. The observation of characteristic patterns on the Hirshfeld Surfaces (HS) decorated with different properties makes easier the recognition of possible structural pathways for the different types of interactions of a molecule with its surrounding.

scholarly journals High-Coordinate Mononuclear Ln(III) Complexes: Synthetic Strategies and Magnetic Properties

2020 ◽  
Vol 7 (1) ◽  
pp. 1
Author(s):  
Joydev Acharya ◽  
Pankaj Kalita ◽  
Vadapalli Chandrasekhar
Keyword(s):  
Magnetic Properties ◽  
Single Molecule ◽  
Fine Tuning ◽  
Coordination Geometry ◽  
Single Molecule Magnets ◽  
Magnetization Relaxation ◽  
Quantum Tunneling Of Magnetization ◽  
Structural Correlation ◽  
High Coordination Number ◽  
High Coordination

Single-molecule magnets involving monometallic 4f complexes have been investigated extensively in last two decades to understand the factors that govern the slow magnetization relaxation behavior in these complexes and to establish a magneto-structural correlation. The prime goal in this direction is to suppress the temperature independent quantum tunneling of magnetization (QTM) effect via fine-tuning the coordination geometry/microenvironment. Among the various coordination geometries that have been pursued, complexes containing high coordination number around Ln(III) are sparse. Herein, we present a summary of the various synthetic strategies that were used for the assembly of 10- and 12-coordinated Ln(III) complexes. The magnetic properties of such complexes are also described.

Single-Molecule Magnets:  A Large Mn30Molecular Nanomagnet Exhibiting Quantum Tunneling of Magnetization

2004 ◽  
Vol 126 (7) ◽  
pp. 2156-2165 ◽  
Author(s):  
Monica Soler ◽  
Wolfgang Wernsdorfer ◽  
Kirsten Folting ◽  
Maren Pink ◽  
George Christou
Keyword(s):  
Single Molecule ◽  
Quantum Tunneling ◽  
Single Molecule Magnets ◽  
Quantum Tunneling Of Magnetization

scholarly journals Hirshfeld Surface Investigation of Intermolecular Interaction of N-Aroyl-N’-(2-pyridyl)thiourea Derivatives

2021 ◽  
Vol 15 ◽  
pp. 1-7
Author(s):  
Rafie Draman
Keyword(s):  
Surface Investigation ◽  
Detailed Analysis ◽  
Intermolecular Interaction ◽  
Intermolecular Interactions ◽  
Crystalline Structure ◽  
Hirshfeld Surface ◽  
Two Dimensional ◽  
Thiourea Derivatives ◽  
Fingerprint Plots ◽  
Hirshfeld Surfaces

A detailed analysis of the intermolecular interactions of the crystalline structure of thiourea derivatives namely 1-(3-Methylbenzoyl)-3-(6-methyl-2-pyridyl)-thiourea, N-(2-Furoyl)-N’-(6-methyl-2-pyridyl)thiourea, 2-Methyl-N-[(3-methyl-2-pyridyl)-carbamothioyl]benzamide and 1-(4-Chlorobenzoyl)-3-(3-methylpyridin-2-yl)thiourea have been performed based on the Hirshfeld surfaces and their associated two-dimensional fingerprint plots. The result showed that the structures were stabilized by H···H, H···S, O···H, N···H, C–H···π, and π···π intermolecular interactions, which contribute mostly to the packing of the species in the crystal. The three largest contributions to the packing of the molecules in the crystals were provided by H···H, C–H···S and C··· H intermolecular interactions.

scholarly journals N-(6-Methoxypyridin-2-yl)-1-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide: crystal structure and Hirshfeld surface analysis

2018 ◽  
Vol 74 (9) ◽  
pp. 1254-1258
Author(s):  
Vivek C. Ramani ◽  
Rina D. Shah ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Dihedral Angles ◽  
Compound C ◽  
Hirshfeld Surfaces ◽  
Supramolecular Chains

The title compound, C16H15N5O2, adopts the shape of the letter L with the dihedral angle between the outer pyridyl rings being 78.37 (5)°; the dihedral angles between the central pyrazolyl ring (r.m.s. deviation = 0.0023 Å) and the methylene-bound pyridyl and methyoxypyridyl rings are 77.68 (5) and 7.84 (10)°, respectively. Intramolecular amide-N—H...N(pyrazolyl) and pyridyl-C—H...O(amide) interactions are evident and these preclude the participation of the amide-N—H and O atoms in intermolecular interactions. The most notable feature of the molecular packing is the formation of linear supramolecular chains aligned along the b-axis direction mediated by weak carbonyl-C=O...π(triazolyl) interactions. An analysis of the calculated Hirshfeld surfaces point to the importance of H...H (46.4%), C...H (22.4%), O...H (11.9%) and N...H (11.1%) contacts in the crystal.

STM STUDY OF THE ADSORPTION OF SINGLE-MOLECULE MAGNET Fe4 ON Bi(111) SURFACE

2015 ◽  
Vol 22 (05) ◽  
pp. 1550060 ◽  
Author(s):  
YUAN LUO ◽  
LAN LUO ◽  
KAI SUN ◽  
MIN-LONG TAO ◽  
JUN-ZHONG WANG
Keyword(s):  
Single Molecule ◽  
Scanning Tunneling Spectroscopy ◽  
Information Storage ◽  
Scanning Tunneling ◽  
Single Molecule Magnets ◽  
Quantum Tunneling Of Magnetization ◽  
Potential Applications ◽  
Temperature Scanning ◽  
Molecular Morphology ◽  
Homo Lumo

Single-molecule magnets (SMMs) have unique magnetic properties such as quantum tunneling of magnetization and quantum coherent oscillation, which have potential applications in quantum computation and information storage. In this paper, using the tip-deposition method, we have grafted individual Fe 4 molecules onto the semi-metallic Bi (111) surface. Low temperature scanning tunneling microscope (LT-STM) was used to characterize the molecular morphology and electronic structures. It was found that individual Fe 4 molecules reveal a triangle shape, which is consistent with the molecular structure of Fe 4. Scanning tunneling spectroscopy (STS) analysis indicated that the HOMO–LUMO gap is 0.49 eV. These studies provide direct information about the adsorption of individual SMMs on semi-metal surfaces.

scholarly journals The synthesis, crystal structure and Hirshfeld analysis of 4-(3,4-dimethylanilino)-N-(3,4-dimethylphenyl)quinoline-3-carboxamide

2020 ◽  
Vol 76 (2) ◽  
pp. 201-207
Author(s):  
Ligia R. Gomes ◽  
John Nicolson Low ◽  
Fernanda Borges ◽  
Alexandra Gaspar ◽  
Francesco Mesiti
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Pyridine Ring ◽  
Hirshfeld Surface ◽  
Intermolecular Hydrogen Bonds ◽  
Pyramidal Geometry ◽  
Hirshfeld Analysis ◽  
Lattice Energies

The structure of the title quinoline carboxamide derivative, C26H25N3O, is described. The quinoline moiety is not planar as a result of a slight puckering of the pyridine ring. The secondary amine has a slightly pyramidal geometry, certainly not planar. Both intra- and intermolecular hydrogen bonds are present. Hirshfeld surface analysis and lattice energies were used to investigate the intermolecular interactions.

Weak hydrogen and dihydrogen bonds instead of strong N–H⋯O bonds of a tricyclic [1,2,4,5]-tetrazine derivative. Single-crystal X-ray diffraction, theoretical calculations and Hirshfeld surface analysis

CrystEngComm ◽  
2014 ◽  
Vol 16 (33) ◽  
pp. 7638-7648 ◽  
Author(s):  
Magdalena Owczarek ◽  
Irena Majerz ◽  
Ryszard Jakubas
Keyword(s):  
Single Crystal ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Theoretical Calculations ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray Diffraction ◽  
Surface Studies ◽  
X Ray ◽  
Dihydrogen Bonds

Experimental (single-crystal X-ray diffraction) and theoretical (AIM, DFT, NBO, Hirshfeld surface) studies have been performed to elucidate intermolecular interactions of anhydrous C8H16N4O2 and its monohydrated analog.

scholarly journals Experimental and theoretical electron-density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions

2011 ◽  
Vol 67 (6) ◽  
pp. 569-581 ◽  
Author(s):  
Lilianna Chęcińska ◽  
Simon Grabowsky ◽  
Magdalena Małecka ◽  
Agnieszka J. Rybarczyk-Pirek ◽  
Andrzej Jóźwiak ◽  
...  
Keyword(s):  
Electron Density ◽  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Theoretical Calculations ◽  
Topological Analysis ◽  
Theoretical Models ◽  
Hirshfeld Surface ◽  
Data Sets ◽  
Dft Methods ◽  
Geometric Function

A combined experimental and theoretical study of three isoindole derivatives was made on the basis of a topological analysis of their electron-density distributions. Experimental electron densities were determined from high-resolution X-ray diffraction data sets measured with synchrotron radiation at 100 K, whereas theoretical calculations were performed using DFT methods at the B3LYP\6-311++G(3df,3pd) level of approximation. Both experimental and theoretical models are in good agreement with each other. Since the analysed structures possess a variety of hydrogen-bonding interactions, weak intermolecular contacts of C—H...C(π), C,N(π)...C,N(π) and H...H types were subject to our special interest and are discussed in detail. They were characterized quantitatively and qualitatively by topological properties using Bader's Atoms in Molecules theory and by mapping the electron-density distribution, electrostatic potential and a geometric function on the Hirshfeld surface. This way the forces and directions of intermolecular interactions as present on the molecular surfaces were depicted and described. These interactions not only guide crystal packing, but are likewise important for recognition processes involving (aza)isoindole fragments in a biological environment.

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