Single-Crystal X-ray Diffraction Studies of Solvated Crystals of C60 Reveal the Intermolecular Interactions between the Component Molecules

2018 ◽  
Vol 122 (50) ◽  
pp. 9626-9636 ◽  
Author(s):  
Christopher J. Chancellor ◽  
Faye L. Bowles ◽  
Jimmy U. Franco ◽  
David M. Pham ◽  
Melissa Rivera ◽  
...  
Keyword(s):  
Single Crystal ◽  
Intermolecular Interactions ◽  
X Ray Diffraction ◽  
X Ray

Quantitative Analysis of Intermolecular Interactions in 3‐Cyano‐2‐Pyridones: Evaluation through Single Crystal X‐ray Diffraction and Density Functional Theory

2018 ◽  
Vol 3 (21) ◽  
pp. 5864-5873
Author(s):  
Sunil K. Rai ◽  
Tomasz Sierański ◽  
Shaziya Khanam ◽  
Krishnan Ravi Kumar ◽  
Balasubramanian Sridhar ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantitative Analysis ◽  
Single Crystal ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

Synthesis, growth, structure and characterization of molybdenum zinc thiourea complex crystals

2015 ◽  
Vol 71 (3) ◽  
pp. 285-292 ◽  
Author(s):  
M. Rajasekar ◽  
K. Muthu ◽  
A. Aditya Prasad ◽  
R. Agilandeshwari ◽  
SP Meenakshisundaram
Keyword(s):  
Single Crystal ◽  
Diffraction Analysis ◽  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Second Harmonic ◽  
Morphological Changes ◽  
Strong Interactions ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Parameters

Single crystals of molybdenum-incorporated tris(thiourea)zinc(II) sulfate (MoZTS) are grown by the slow evaporation solution growth technique. Crystal composition as determined by single-crystal X-ray diffraction analysis reveals that it belongs to the orthorhombic system with space groupPca21and cell parametersa= 11.153 (2),b= 7.7691 (14),c= 15.408 (3) Å,V= 1335.14 (4) Å3andZ= 4. The surface morphological changes are studied by scanning electron microscopy. The vibrational patterns in FT–IR are used to identify the functional group and TGA/DTA (thermogravimetric analysis/differential thermal analysis) indicates the stability of the material. The structure and the crystallinity of the material were confirmed by powder X-ray diffraction analysis and the simulated X-ray diffraction (XRD) closely matches the experimental one with varied intensity patterns. The band gap energy is estimated using diffuse reflectance data by the application of the Kubelka–Munk algorithm. The relative second harmonic generation (SHG) efficiency measurements reveal that MoZTS has an efficiency comparable to that of tris(thiourea)zinc(II) sulfate (ZTS). Hirshfeld surfaces were derived using single-crystal X-ray diffraction data. Investigation of the intermolecular interactions and crystal packingviaHirshfeld surface analysis reveal that the close contacts are associated with strong interactions. Intermolecular interactions as revealed by the fingerprint plot and close packing could be the possible reasons for facile charge transfer leading to SHG activity.

scholarly journals A 1:1 energetic co-crystal formed between trinitrotoluene and 2,3-diaminotoluene

2018 ◽  
Vol 37 (1) ◽  
pp. 61 ◽  
Author(s):  
Nilgun Sen
Keyword(s):  
Single Crystal ◽  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Main Mechanism ◽  
Oxygen Balance ◽  
X Ray Diffraction ◽  
X Ray ◽  
Fingerprint Plots ◽  
Hirshfeld Surfaces ◽  
Π Stacking

A 1:1 co-crystal of trinitrotoluene (TNT) and 2,3-diaminotoluene was prepared by solvent evapo- ration, and the structure of the co-crystal was determined by single-crystal and powder X-ray diffraction. The results indicate that the main mechanism of co-crystallization originates from the intermolecular hy- drogen bonding (amino-nitro) and π-π stacking. We also examined the Hirshfeld surfaces and associated fingerprint plots of the co-crystal and reveal that the structures are stabilized by H…H, O–H, O…O and C…C (π-π) intermolecular interactions. We analyzed the crystal packing and show its influence upon im- pact sensitivity. The results highlight that co-crystallization is an effective way to modify the sensitivity, oxygen balance and density of explosives. 

scholarly journals Coordination behavior of PPh2{C6H4[CH2N(CH2CH2)2O]-2}: Case study CdCl2[PPh2{C6H4[CH2N(CH2CH2)2O]-2}]

2021 ◽  
Vol 44 (1) ◽  
pp. 261-266
Author(s):  
Ancuța Covaci ◽  
Cristian Silvestru ◽  
Anca Silvestru
Keyword(s):  
Nmr Spectroscopy ◽  
Single Crystal ◽  
Intermolecular Interactions ◽  
Molar Ratio ◽  
Cadmium Complex ◽  
X Ray Diffraction ◽  
X Ray ◽  
Coordination Behavior ◽  
Supramolecular Networks

Abstract The reaction between CdCl2 and PPh2{C6H4 [CH2N(CH2CH2)2O]-2} (1) in a 1:1 molar ratio resulted in the cadmium(II) complex CdCl2[PPh2{C6H4[CH2N(CH2CH2)2O]-2}] (2). The complex 2 was characterized in solution by NMR spectroscopy (1H, 13C, and 31P). Single-crystal X-ray diffraction studies revealed no intramolecular N→P interaction in 1. The phosphane ligand behaves as a P,N chelating moiety in the cadmium complex 2, thus resulting in a species containing distorted tetrahedral environments around cadmium and phosphorus. Short intermolecular interactions CH‧‧‧π aryl and CH‧‧‧O in 1 and CH‧‧‧π aryl and CH‧‧‧Cl in 2 resulted in supramolecular networks.

scholarly journals New Cocrystals of Antipsychotic Drug Aripiprazole: Decreasing the Dissolution through Cocrystallization

Molecules ◽  
2021 ◽  
Vol 26 (9) ◽  
pp. 2414
Author(s):  
Wenwen Liu ◽  
Ru Ma ◽  
Feifei Liang ◽  
Chenxin Duan ◽  
Guisen Zhang ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Single Crystal ◽  
Dissolution Rate ◽  
Intermolecular Interactions ◽  
Antipsychotic Drug ◽  
Phosphate Buffer ◽  
Halogen Bond ◽  
X Ray Diffraction ◽  
Dissolution Experiment ◽  
X Ray

Cocrystallization is an important route to tuning the solubility in drugs development, including improving and reducing. Five cocrystals of aripiprazole (ARI) with resveratrol (RSV) and kaempferol (KAE), ARI-RSV, ARI2-RSV1·MeOH, ARI-KAE, ARI-KAE·EtOH, ARI-KAE·IPA, were synthesized and characterized. The single crystal of ARI2-RSV1·MeOH, ARI-KAE·EtOH, and ARI-KAE·IPA were analyzed by single crystal X-ray diffraction (SCXRD). The SCXRD showed multiple intermolecular interactions between API and the coformers, including hydrogen bond, halogen bond, and π-π interactions. Dissolution rate of the two nonsolvate ARI-RSV and ARI-KAE cocrystals were investigated through powder dissolution experiment in pH = 4.0 acetate buffer and pH = 6.8 phosphate buffer. The result showed that RSV could reduce the dissolution rate and solubility of ARI in both medium through cocrystallization. However, KAE improved the dissolution rate and solubility of ARI in pH = 4.0 medium, on the contrary, the two solubility indicators of ARI were both reduced for ARI-KAE cocrystal.

scholarly journals Efficient synthesis of Triazolo[4,5-d]pyrimidine-7-carbonitriles and Imidazole-4,5-dicarbonitriles using Triethylorthoalkylates and their structural characterisation by Single-crystal x-ray diffraction

2021 ◽  
Vol 48 (2) ◽  
Author(s):  
Amal Al-Azmi ◽  
◽  
Mickey Vinodh ◽  
Keyword(s):  
Single Crystal ◽  
Intermolecular Interactions ◽  
Diffraction Method ◽  
Structural Features ◽  
Quantitative Information ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structural Characterisation ◽  
13C Nuclear Magnetic Resonance ◽  
Comprehensive Study

Cyclisation of 5-amino-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carbimidoyl cyanide and 3-amino-3-((Z)-2-cyano-2-phenylvinylamino)maleonitrile using either triethyl orthoformate or triethyl orthopropionate in dimethylformamide (DMF):1,4-dioxane (1:1 v/v) mixture under reflux conditions afforded 5-alkyl-3-(4-nitrophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine-7-carbonitriles and (Z)-1-(2-cyano-2-phenylvinyl)-2-alkyl-1H-imidazole-4,5-dicarbonitriles, respectively, in moderate to good yields. The structures of these novel compounds were confirmed with 1H/13C nuclear magnetic resonance (NMR), infrared spectroscopy (IR), and high-resolution mass spectroscopic methods. Two representative compounds from these molecules, namely 5-ethyl-3-(4-nitrophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine-7-carbonitrile and (Z)-1-(2-cyano-2-phenylvinyl)-1H-imidazole-4,5-dicarbonitrile, were further analysed by the single-crystal X-ray diffraction method. A comprehensive study of structural features and intermolecular interactions present among these heterocyclic compounds was carried out. The crystal data were further examined by a Hirshfeld surface analysis, which provided qualitative and quantitative information on various intermolecular interactions experienced within the crystal network.

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.

Planarity of benzoylthiocarbazate tuberculostatics. IV. Polymorphs of N′-(1,3-dithiolan-2-ylidene)-4-nitrobenzohydrazide

2017 ◽  
Vol 73 (10) ◽  
pp. 797-802 ◽  
Author(s):  
Małgorzata Szczesio ◽  
Andrzej Olczak ◽  
Katarzyna Gobis ◽  
Marek L. Główka
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Single Crystal ◽  
Intermolecular Interactions ◽  
Drug Resistant ◽  
X Ray Diffraction ◽  
X Ray ◽  
Compound C ◽  
Resistant Strains ◽  
Drug Resistant Strains

The search for new tuberculostatics is important considering the occurrence of drug-resistant strains of Mycobacterium tuberculosis. Three polymorphs of N′-(1,3-dithiolan-2-ylidene)-4-nitrobenzohydrazide (a potentially tuberculostatic agent), C10H9N3O3S2, denoted (I1), (I2) and (I3), and the monohydrate of this compound, C10H9N3O3S2·H2O, (I4), have been characterized by single-crystal X-ray diffraction. The conformations of the molecules in all these structures are very similar. Structures (I1), (I2) and (I3) provide an example of packing polymorphism resulting from different intermolecular interactions.

Effect of pressure on slit channels in guanine sodium salt hydrate: a link to nucleobase intermolecular interactions

CrystEngComm ◽  
2019 ◽  
Vol 21 (30) ◽  
pp. 4484-4492 ◽  
Author(s):  
Anna A. Gaydamaka ◽  
Sergey G. Arkhipov ◽  
Boris A. Zakharov ◽  
Yurii V. Seryotkin ◽  
Elena V. Boldyreva
Keyword(s):  
Crystal Structure ◽  
Raman Spectroscopy ◽  
High Pressure ◽  
Single Crystal ◽  
Intermolecular Interactions ◽  
Sodium Salt ◽  
X Ray Diffraction ◽  
Salt Hydrate ◽  
X Ray ◽  
Effect Of Pressure

The crystal structure of a hydrate of the sodium salt of guanine (2Na+·C5H3N5O2−·7H2O) was studied at high pressure by single-crystal X-ray diffraction and Raman spectroscopy.

Electron Microscopy of Shock Loaded Polycrystalline Beryllium

1974 ◽  
Vol 32 ◽  
pp. 506-507 ◽  
Author(s):  
J. M. Galbraith ◽  
L. E. Murr ◽  
A. L. Stevens
Keyword(s):  
Electron Microscopy ◽  
Wave Propagation ◽  
Structural Change ◽  
Single Crystal ◽  
Diffraction Pattern ◽  
Shock Loading ◽  
Slip Systems ◽  
Compression Tests ◽  
X Ray Diffraction ◽  
X Ray

Uniaxial compression tests and hydrostatic tests at pressures up to 27 kbars have been performed to determine operating slip systems in single crystal and polycrystal1ine beryllium. A recent study has been made of wave propagation in single crystal beryllium by shock loading to selectively activate various slip systems, and this has been followed by a study of wave propagation and spallation in textured, polycrystal1ine beryllium. An alteration in the X-ray diffraction pattern has been noted after shock loading, but this alteration has not yet been correlated with any structural change occurring during shock loading of polycrystal1ine beryllium.This study is being conducted in an effort to characterize the effects of shock loading on textured, polycrystal1ine beryllium. Samples were fabricated from a billet of Kawecki-Berylco hot pressed HP-10 beryllium.

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