STRUCTURE OF NEW DERIVATIVES OF PERHYDROPYRIMIDINE-2-ONES AND INTERMOLECULAR INTERACTIONS IN THEIR CRYSTALS

2017 ◽  
Keyword(s):  
Intermolecular Interactions ◽  
Derivatives Of

Intermolecular interactions in dictating the self-assembly of halogen derivatives of bis-(N-substituted oxamato)palladate(ii) complexes

RSC Advances ◽  
2016 ◽  
Vol 6 (8) ◽  
pp. 6164-6170 ◽  
Author(s):  
Francisco Ramón Fortea-Pérez ◽  
Nadia Marino ◽  
Giovanni de Munno ◽  
Donatella Armentano ◽  
Miguel Julve ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Self Assembly ◽  
Supramolecular Assemblies ◽  
The Self ◽  
Derivatives Of

The reaction of aqueous [PdCl4]2−withN-4-Xphenyloxamate ligands (X = F, Cl, Br) afforded three non-isostructural compounds exhibiting intriguing diverse supramolecular assemblies driven by hydrogen bonds and/or halogen⋯halogen interactions.

Synthesis and description of intermolecular interactions in new sulfonamide derivatives of tranexamic acid

2016 ◽  
Vol 1103 ◽  
pp. 271-280 ◽  
Author(s):  
Muhammad Ashfaq ◽  
Muhammad Nadeem Arshad ◽  
Muhammad Danish ◽  
Abdullah M. Asiri ◽  
Sadia Khatoon ◽  
...  
Keyword(s):  
Tranexamic Acid ◽  
Intermolecular Interactions ◽  
Derivatives Of

Experimental and theoretical analysis of lp⋯π intermolecular interactions in derivatives of 1,2,4-triazoles

CrystEngComm ◽  
2014 ◽  
Vol 16 (9) ◽  
pp. 1702-1713 ◽  
Author(s):  
Rahul Shukla ◽  
T. P. Mohan ◽  
B. Vishalakshi ◽  
Deepak Chopra
Keyword(s):  
Theoretical Analysis ◽  
Intermolecular Interactions ◽  
Electrostatic Potential ◽  
Π Interactions ◽  
Derivatives Of

The calculations performed on the evaluation of the electrostatic potential provide deeper insights into the nature of lp⋯π interactions.

Influence of chlorine and methyl substituents and their position on the antimicrobial activities and crystal structures of 4-methyl-1,6-diphenylpyrimidine-2(1H)-selenone derivatives

2021 ◽  
Vol 77 (10) ◽  
Author(s):  
Izabela Korona-Głowniak ◽  
Wojciech Nitek ◽  
Waldemar Tejchman ◽  
Ewa Żesławska
Keyword(s):  
Crystal Structure ◽  
Biological Activity ◽  
Intermolecular Interactions ◽  
Current Knowledge ◽  
Antimicrobial Activities ◽  
Mutual Orientation ◽  
Antibacterial And Antifungal Activities ◽  
Chlorine Substituent ◽  
Antibacterial And Antifungal ◽  
Derivatives Of

Derivatives of 4-methyl-1,6-diphenylpyrimidine-2(1H)-selenone show very strong antimicrobial activity. In order to extend the current knowledge about the features responsible for the biological activity, crystal structure analyses are presented for 4-methyl-1-(2-methylphenyl)-6-phenylpyrimidine-2(1H)-selenone (1), 4-methyl-1-(3-methylphenyl)-6-phenylpyrimidine-2(1H)-selenone (2), 4-methyl-1-(4-methylphenyl)-6-phenylpyrimidine-2(1H)-selenone (3) (all C18H16N2Se) and 1-(4-chlorophenyl)-4-methyl-6-phenylpyrimidine-2(1H)-selenone (4) (C17H13ClN2Se). Furthermore, the antibacterial and antifungal activities of these compounds were evaluated. All the presented derivatives crystallize in the space group P21/c with one molecule in the asymmetric unit. The molecular geometries differ slightly in the mutual orientation of the rings. The packing of molecules in the crystals is dominated by C—H...N and C—H...Se intermolecular interactions. Additionally, in the crystal structure of 4, C—H...Cl intermolecular interactions are observed. The introduction of a methyl or chlorine substituent improves the biological activity, while its position significantly affects biological activity only in case of the chlorine substituent.

scholarly journals Amphiphilic silica derivatives associated with oligomeric medium in octamethylcyclotetrasiloxane polymerization

2020 ◽  
Vol 63 (8) ◽  
pp. 40-45
Author(s):  
Ruslan S. Davletbaev ◽  
◽  
Zulfia Z. Faizulina ◽  
Albina I. Akhmetova ◽  
Samat R. Izmailov ◽  
...  
Keyword(s):  
Intermolecular Interactions ◽  
Specific Interaction ◽  
Rheological Characteristics ◽  
Catalytic Function ◽  
Reduced Viscosity ◽  
Polyoxyethylene Glycol ◽  
Composition Modification ◽  
Hydrophobic Component ◽  
Derivatives Of

The amphiphilic derivatives of silica associated with oligomeric medium have been studied as modifiers of the catalyst for the octamethylcyclotetrasiloxane polymerization of anionic nature. The effect of the modifiers structure on the polymerization time of the obtained polydimethylsiloxanes was investigated. It was found that the modifier, like the initial polyoxyethylene glycol, exhibits the properties of promoters for the catalytic polymerization of octamethylcyclotetrasiloxane by the anionic mechanism. To establish the role of amphiphilic silica derivatives in the occurrence of intermolecular interactions in polydimethylsiloxanes that were obtained with them, the regularities of changes in the reduced viscosity of the obtained modified polydimethylsiloxanes were analyzed. It has been established that the reduced viscosity of polydimethylsiloxanes increases with an increase of the modifier amphiphilicity. This is due to the occurrence of intermolecular interactions because the specific interaction of amphiphilic silica derivatives with polydimethylsiloxane macromolecules. When using amphiphilic derivatives of silica as a modifier of the resulting polydimethylsiloxane to a content of 6 wt% hydrophobic fragment in their composition, modification of polydimethylsiloxanes does not affect their rheological characteristics. This is due to the presence of polyoxyethylene branches in the composition of the modifier, which creates a cavity for the trapping of K+ ions, as in the crown ether, they perform only a catalytic function, which leads to an increase in the rate of the process. However, starting from 10 % wt the content of the hydrophobic component in the composition of the modifier, the reduced viscosity of the obtained polydimethylsiloxane increases due to the occurrence of intermolecular interactions between the modifier and the obtained polydimethylsiloxane. It was noted that polydimethylsiloxane obtained using only polyoxyethylene glycol as a modifier exhibits viscosity characteristics lower than polydimethylsiloxane obtained by the anionic mechanism without using any modifiers.

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.

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