scholarly journals Supramolecular organization of complexes of aryl hydrazones with SnCl3and SnCl4

2014 ◽  
Vol 70 (a1) ◽  
pp. C657-C657
Author(s):  
Alexander Korlyukov ◽  
Anna Vologzhanina ◽  
Evgenia Voronova ◽  
Natalia Shmatkova ◽  
Inna Seifullina
Keyword(s):  
Crystal Structures ◽  
Electron Density ◽  
Intermolecular Interactions ◽  
Active Species ◽  
Biologically Active ◽  
Supramolecular Organization ◽  
Halogen Bonds ◽  
Covalent Interaction ◽  
Theoretical Approaches ◽  
Density Analysis

Chelate complexes of main group metals with N,O-chelating Schiff Base ligands have been reported as perspective models for biologically active species. The derivatives of aryl hydrazones are among the most widely used ligands of such type. In our study, crystal structures of aryl hydrazones with SnCl3and SnCl4are discussed: the presence of aromatic fragments, amine groups and chlorine atoms therein are responsible for the coexistence of strong hydrogen and halogen bonds as well as stacking and Cl...π interactions. Interplay between these types of interactions and their role in stabilization of crystal structures is the subject of particular interest. We studied all these aspects in complexes of aryl hydrazones using different theoretical approaches: those based on Stockholder partitioning, molecular electrostatic potential, non-covalent interaction index, AIM theory – together with Espinosa-Mollins-Lecomte correlation to estimate the energy of all intermolecular interactions in crystals by means of electron density analysis from periodic quantum chemical calculations (VASP code). Our results showed that the presence of intermolecular interactions led to a noticeable redistribution of electron density in crystal as compared to an isolated molecule. Although Cl...π, stacking interactions and halogen bonds are numerous in the crystals of these complexes, their contribution to the energy of their crystal lattice does not exceed 30%. The work was supported by Council of the President of the Russian Federation (grant MD-3589.2014.3).

Rational Modification of the Hierarchy of Intermolecular Interactions in Molecular Crystal Structures by Using Tunable Halogen Bonds

2009 ◽  
Vol 15 (31) ◽  
pp. 7554-7568 ◽  
Author(s):  
Guillermo Mínguez Espallargas ◽  
Fiorenzo Zordan ◽  
Luis Arroyo Marín ◽  
Harry Adams ◽  
Kenneth Shankland ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Intermolecular Interactions ◽  
Molecular Crystal ◽  
Halogen Bonds

scholarly journals Insight from electron density and energy framework analysis on the structural features of F x -TCNQ (x = 0, 2, 4) family of molecules

2019 ◽  
Vol 75 (1) ◽  
pp. 71-78 ◽  
Author(s):  
Rahul Shukla ◽  
Christian Ruzié ◽  
Guillaume Schweicher ◽  
Alan R. Kennedy ◽  
Yves H. Geerts ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Electron Density ◽  
Intermolecular Interactions ◽  
Triple Bond ◽  
Molecular Geometry ◽  
Structural Features ◽  
Framework Analysis ◽  
Tetrel Bond

In this study, the nature and characteristics of the intramolecular and intermolecular interactions in crystal structures of the fluoro-substituted 7,7,8,8-tetracyanoquinodimethane (TCNQ) family of molecules, i.e. F x -TCNQ (x = 0, 2, 4), are explored. The molecular geometry of the reported crystal structures is directly dependent on the degree of fluorination in the molecule, which consequently also results in the presence of an intramolecular N[triple-bond]C...F—C π-hole tetrel bond. Apart from this, the energy framework analysis performed along the respective transport planes provides new insights into the energetic distribution in this class of molecules.

Three trithiadiazepines and a trithiatriazepine

2013 ◽  
Vol 70 (1) ◽  
pp. 60-66 ◽  
Author(s):  
Ray Jones
Keyword(s):  
Electron Density ◽  
Aromatic Ring ◽  
Intermolecular Interactions ◽  
Experimental Studies ◽  
Asymmetric Unit ◽  
Effect Of Substituents ◽  
Deformation Density ◽  
Density Analysis ◽  
Derivatives Of ◽  
Bonding Electron

The structures of 6-nitro-1,3λ4δ2,5,2,4-trithiadiazepine [C2HN3O2S3, (1)], 6,7-dinitro-1,3λ4δ2,5,2,4-trithiadiazepine [C2N4O4S3, (2)], 1,3λ4δ2,5,2,4-trithiadiazepine-6,7-dicarbonitrile [C4N4S3, (3)] and 7-acetyl-1,3λ4δ2,5,2,4,6-trithiatriazepine [C3H3N3OS3, (4)] presented here include the most precise determinations of these seven-membered 10 π-electron aromatic ring systems published to date. Both (2) and (3) are sited around crystallographic twofold axes with half a molecule per asymmetric unit. Comparison with other published derivatives of these rings reveals the effect of substituents on bonding, conformations and intermolecular interactions, including π-stacking. The deformation density analysis of (2) is consistent with the expected bonding electron density from other theoretical and experimental studies.

Investigation of polar crystalline materials containing hydrochlorothiazide: electron density distribution and optical properties

2021 ◽  
Vol 77 (6) ◽  
Author(s):  
Joanna Wojnarska ◽  
Marlena Gryl ◽  
Tomasz Seidler ◽  
Katarzyna Marta Stadnicka
Keyword(s):  
Optical Properties ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Electron Density ◽  
Intermolecular Interactions ◽  
Second Harmonic ◽  
Functional Materials ◽  
Linear Birefringence ◽  
Structure Property ◽  
Second Harmonic Generation Efficiency

The polar hydrochlorothiazide polymorph (I) (systematic name: 6-chloro-1,1-dioxo-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide, C7H8ClN3O4S2) and, recently designed by us, the polar 2-aminopyridine hydrochlorothiazide water <1/1/1> (C7H8ClN3O4S2·C5H6N2·H2O), (II), have been investigated. The crystal structures of both materials were determined using the single-crystal X-ray diffraction technique. The intermolecular interactions in (I) and (II) were studied in detail via topological electron-density analysis. The obtained results showed hydrogen bonds with a character intermediate between closed-shell and shared-shell in both crystal structures. The most important hydrogen bonds in (I) are formed between sulfonamide groups, whereas in (II), water molecules play a crucial role as they interconnect 2-aminopyridine and hydrochlorothiazide molecules. Calculations of the optical properties revealed that both materials exhibit large linear birefringence, twice that of calcite. The theoretically predicted second harmonic generation efficiency is four times and five times larger than that of KH2PO4 for (I) and (II), respectively. The information gathered on intermolecular interactions and structure–property correlations was used to identify the best strategies for the future design of new functional materials of this kind.

scholarly journals Quantitative analysis of intermolecular interactions in orthorhombic rubrene

IUCrJ ◽  
2015 ◽  
Vol 2 (5) ◽  
pp. 563-574 ◽  
Author(s):  
Venkatesha R. Hathwar ◽  
Mattia Sist ◽  
Mads R. V. Jørgensen ◽  
Aref H. Mamakhel ◽  
Xiaoping Wang ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Electron Density ◽  
Intermolecular Interactions ◽  
Carrier Transport ◽  
Electronic Device ◽  
Weak Interactions ◽  
Theoretical Calculations ◽  
Topological Analysis ◽  
Lattice Energy ◽  
Covalent Interaction

Rubrene is one of the most studied organic semiconductors to date due to its high charge carrier mobility which makes it a potentially applicable compound in modern electronic devices. Previous electronic device characterizations and first principles theoretical calculations assigned the semiconducting properties of rubrene to the presence of a large overlap of the extended π-conjugated core between molecules. We present here the electron density distribution in rubrene at 20 K and at 100 K obtained using a combination of high-resolution X-ray and neutron diffraction data. The topology of the electron density and energies of intermolecular interactions are studied quantitatively. Specifically, the presence of Cπ...Cπinteractions between neighbouring tetracene backbones of the rubrene molecules is experimentally confirmed from a topological analysis of the electron density, Non-Covalent Interaction (NCI) analysis and the calculated interaction energy of molecular dimers. A significant contribution to the lattice energy of the crystal is provided by H—H interactions. The electron density features of H—H bonding, and the interaction energy of molecular dimers connected by H—H interaction clearly demonstrate an importance of these weak interactions in the stabilization of the crystal structure. The quantitative nature of the intermolecular interactions is virtually unchanged between 20 K and 100 K suggesting that any changes in carrier transport at these low temperatures would have a different origin. The obtained experimental results are further supported by theoretical calculations.

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