scholarly journals Structure of Imidazolium-N-phthalolylglycinate Salt Hydrate: Combined Experimental and Quantum Chemical Calculations Studies

Crystals ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 91
Author(s):  
Usman ◽  
Khan ◽  
Jaafar ◽  
Alsalme ◽  
Tabassum
Keyword(s):  
Self Assembly ◽  
Quantum Chemical ◽  
Function Analysis ◽  
Three Dimensional ◽  
Supramolecular Assembly ◽  
Spectroscopic Techniques ◽  
Salt Hydrate ◽  
Chemical Studies ◽  
Non Covalent Interactions ◽  
Covalent Interactions

An organic supramolecular salt hydrate (imidazolium:N-phthalolylglycinate:H2O; IM+-NPG−-HYD) has been examined for its charge-transfer (CT) characteristics. Accordingly, IM+–NPG−–HYD has been characterized thoroughly using various spectroscopic techniques. Combined experimental and quantum chemical studies, along with wave function analysis, were performed to study the non-covalent interactions and their role in CT in the supramolecular salt hydrate. Notably, IM+–NPG−–HYD crystalizes in two configurations (A and B), both of which are held together via non-covalent interactions to result in a three-dimensional CT supramolecular assembly. The through-space CT occurs from NPG– (donor) to IM+ (acceptor), and this was mediated via non-covalent forces. We demonstrated the role of π–π stacking interactions (mixed-stacking donor-acceptor interactions) in the presence of charge-assisted hydrogen bonds in the regulation of CT properties in the self-assembly of the IM+–NPG−–HYD salt hydrate.

scholarly journals Weak Interactions in Cocrystals of Isoniazid with Glycolic and Mandelic Acids

Crystals ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 328
Author(s):  
Raquel Álvarez-Vidaurre ◽  
Alfonso Castiñeiras ◽  
Antonio Frontera ◽  
Isabel García-Santos ◽  
Diego M. Gil ◽  
...  
Keyword(s):  
Density Functional ◽  
Glycolic Acid ◽  
Weak Interactions ◽  
Three Dimensional ◽  
Functional Theory ◽  
Molecular Systems ◽  
X Ray Crystallography ◽  
Hydroxycarboxylic Acids ◽  
Non Covalent Interactions ◽  
Covalent Interactions

This work deals with the preparation of pyridine-3-carbohydrazide (isoniazid, inh) cocrystals with two α-hydroxycarboxylic acids. The interaction of glycolic acid (H2ga) or d,l-mandelic acid (H2ma) resulted in the formation of cocrystals or salts of composition (inh)·(H2ga) (1) and [Hinh]+[Hma]–·(H2ma) (2) when reacted with isoniazid. An N′-(propan-2-ylidene)isonicotinic hydrazide hemihydrate, (pinh)·1/2(H2O) (3), was also prepared by condensation of isoniazid with acetone in the presence of glycolic acid. These prepared compounds were well characterized by elemental analysis, and spectroscopic methods, and their three-dimensional molecular structure was determined by single crystal X-ray crystallography. Hydrogen bonds involving the carboxylic acid occur consistently with the pyridine ring N atom of the isoniazid and its derivatives. The remaining hydrogen-bonding sites on the isoniazid backbone vary based on the steric influences of the derivative group. These are contrasted in each of the molecular systems. Finally, Hirshfeld surface analysis and Density-functional theory (DFT) calculations (including NCIplot and QTAIM analyses) have been performed to further characterize and rationalize the non-covalent interactions.

scholarly journals Probing the Interactions of Porphyrins with Macromolecules Using NMR Spectroscopy Techniques

Molecules ◽  
2021 ◽  
Vol 26 (7) ◽  
pp. 1942
Author(s):  
Ilche Gjuroski ◽  
Julien Furrer ◽  
Martina Vermathen
Keyword(s):  
Nmr Spectroscopy ◽  
Photophysical Properties ◽  
Optical Methods ◽  
Spectroscopic Techniques ◽  
Control Mechanisms ◽  
Dynamic Information ◽  
Non Covalent Interactions ◽  
And Control ◽  
And Diffusion ◽  
Covalent Interactions

Porphyrinic compounds are widespread in nature and play key roles in biological processes such as oxygen transport in blood, enzymatic redox reactions or photosynthesis. In addition, both naturally derived as well as synthetic porphyrinic compounds are extensively explored for biomedical and technical applications such as photodynamic therapy (PDT) or photovoltaic systems, respectively. Their unique electronic structures and photophysical properties make this class of compounds so interesting for the multiple functions encountered. It is therefore not surprising that optical methods are typically the prevalent analytical tool applied in characterization and processes involving porphyrinic compounds. However, a wealth of complementary information can be obtained from NMR spectroscopic techniques. Based on the advantage of providing structural and dynamic information with atomic resolution simultaneously, NMR spectroscopy is a powerful method for studying molecular interactions between porphyrinic compounds and macromolecules. Such interactions are of special interest in medical applications of porphyrinic photosensitizers that are mostly combined with macromolecular carrier systems. The macromolecular surrounding typically stabilizes the encapsulated drug and may also modify its physical properties. Moreover, the interaction with macromolecular physiological components needs to be explored to understand and control mechanisms of action and therapeutic efficacy. This review focuses on such non-covalent interactions of porphyrinic drugs with synthetic polymers as well as with biomolecules such as phospholipids or proteins. A brief introduction into various NMR spectroscopic techniques is given including chemical shift perturbation methods, NOE enhancement spectroscopy, relaxation time measurements and diffusion-ordered spectroscopy. How these NMR tools are used to address porphyrin–macromolecule interactions with respect to their function in biomedical applications is the central point of the current review.

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.

Self-assembly mode and supramolecular framework of cyclopentanocucurbit[6]uril and aromatic amines

2021 ◽  
Vol 25 ◽  
Author(s):  
Jun Zheng ◽  
Yan Mei Jin ◽  
Xi Nan Yang ◽  
Lin Zhang ◽  
Dao Fa Jiang ◽  
...  
Keyword(s):  
Self Assembly ◽  
Functional Materials ◽  
Supramolecular Interactions ◽  
X Ray Diffraction ◽  
Guest Molecules ◽  
Characterization Methods ◽  
Potential Applications ◽  
Non Covalent Interactions ◽  
Multi Level ◽  
Covalent Interactions

: Single-crystal X-ray diffraction analysis, nuclear magnetic resonance (NMR), and other characterization methods are used to characterize the complexes formed by cyclopentano-cucurbit[6]uril (abbreviated as CyP6Q[6]) as a host interacting with p-aminobenzenesulfonamide (G1), 4,4'-diaminobiphenyl (G2), and (E)-4,4'-diamino-1,2-diphenylethene (G3) as guests, respectively. The experimental results show that these three aromatic amine molecules have the same interaction mode with CyP6Q[6], interacting with its negatively electric potential portals. The supramolecular interactions include non-covalent interactions of hydrogen bonding and ion-dipole between host and guest molecules. CdCl2 acts as a structureinducing agent to form self-assemblies of multi-dimensional and multi-level supramolecular frameworks that may have potential applications in various functional materials.

Halide ion-driven self-assembly of Zn(ii) compounds derived from an asymmetrical hydrazone building block: a combined experimental and theoretical study

2016 ◽  
Vol 40 (12) ◽  
pp. 10116-10126 ◽  
Author(s):  
Ghodrat Mahmoudi ◽  
Farhad Akbari Afkhami ◽  
Himanshu Sekhar Jena ◽  
Parisa Nematollahi ◽  
Mehdi D. Esrafili ◽  
...  
Keyword(s):  
Self Assembly ◽  
Building Block ◽  
Theoretical Study ◽  
Counter Ion ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Self-assembly of Zn(ii) compounds is influenced by a counter ion and non-covalent interactions.

Self-assembly of the sodium salts of fatty acids into limpid hydrogels through non-covalent interactions with peptides

RSC Advances ◽  
2015 ◽  
Vol 5 (76) ◽  
pp. 61719-61724 ◽  
Author(s):  
Kai Zhou ◽  
Senpei Yang ◽  
Guanghua Zhao ◽  
Yong Ning ◽  
Chuanshan Xu
Keyword(s):  
Fatty Acids ◽  
Self Assembly ◽  
High Selectivity ◽  
Sodium Salts ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Sodium salts of fatty acids (SFA) self-assemble into a limpid hydrogel in the presence of poly(α,l-lysine) with a high selectivity for the size of SFA and poly(α,l-lysine).

Carbodiimide-fueled catalytic reaction cycles to regulate supramolecular processes

2022 ◽  
Author(s):  
Patrick Schwarz ◽  
Marta Tena-Solsona ◽  
Kun Dai ◽  
Job Boekhoven
Keyword(s):  
Catalytic Reaction ◽  
Self Assembly ◽  
Non Covalent Interactions ◽  
Reaction Cycles ◽  
Covalent Interactions

Using molecular self-assembly, supramolecular chemists can create Gigadalton-structures with angstrom precision held together by non-covalent interactions. However, despite relying on the same molecular toolbox for self-assembly, these synthetic structures lack...

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