2-Imino-3-(2-nitrophenyl)-1,3-thiazolidin-4-one

2-Imino-3-(2-nitrophenyl)-1,3-thiazolidin-4-on

Synthesis, structural, electrochemical, and spectroscopic studies of some (diimine)ruthenium nitrile complexes

<div><p>The syntheses of cationic ruthenium(II) complexes [Ru(Me₂-bpy)(PPh₃)₂RRʹ][PF₆]_x {Me₂-bpy = 4,4ʹ-dimethyl-2,2ʹ-bipyridine, (<b>3</b>) R = Cl, Rʹ = N≡CMe, x = 1, (<b>4</b>) R = Cl, Rʹ = N≡CPh, x = 1, (<b>5</b>) R = Rʹ = N≡CMe, x = 2} and [Ru(Me₂-bpy)(<i>κ</i>²-dppf)RRʹ][PF₆]_x {dppf = 1,1ʹ-bis(diphenylphosphino)ferrocene, (<b>6</b>) R = Cl, Rʹ = N≡CMe, x = 1, (<b>7</b>) R = Cl, Rʹ = N≡CPh, x = 1, (<b>8</b>) R = Rʹ = N≡CMe, x = 2} are reported, together with their structural confirmation by NMR (³¹P, ¹H) and IR spectroscopy and elemental analysis, and, in the case of <i>trans</i>-[Ru(Me₂-bpy)(PPh₃)₂(N≡CCH₃)Cl][PF₆] (<b>3</b>), by X-ray crystallography. Electronic absorption and emission spectra of the complexes reveal that all complexes except <b>4</b> and <b>6</b> are emissive in the range 370–400 nm with <b>8</b> exhibiting an emission in the blue. Cyclic voltammetry studies of <b>3–8</b> show reversible or quasi-reversible redox processes at <i>ca.</i> 1 V, assigned to the Ru(II/III) couple.</p></div

A Possible Route toward Expert Systems in Supramolecular Chemistry: 2‑Periodic H‑Bond Patterns in Molecular Crystals

A novel approach to prediction of supramolecular motifs was applied to more than 6000 monomolecular structures containing 2-periodic H-bond patterns. It is shown that a number of topological descriptors allow one to rationalize supramolecular motifs, find the regularities in their structure, and store the information in a knowledge database. The knowledge database can then be used in an expert system to mimic the work of a human expert and to forecast the method of assembling molecules into supramolecular ensembles and into extended (periodic) architectures. The crystals of <i>N</i>-[(4-methylbenzene)­sulfonyl]­serine were synthesized, and the principles of the expert system were used to successfully predict the 2-periodic square-lattice H-bond pattern in this compound

A Possible Route toward Expert Systems in Supramolecular Chemistry: 2‑Periodic H‑Bond Patterns in Molecular Crystals

A novel approach to prediction of supramolecular motifs was applied to more than 6000 monomolecular structures containing 2-periodic H-bond patterns. It is shown that a number of topological descriptors allow one to rationalize supramolecular motifs, find the regularities in their structure, and store the information in a knowledge database. The knowledge database can then be used in an expert system to mimic the work of a human expert and to forecast the method of assembling molecules into supramolecular ensembles and into extended (periodic) architectures. The crystals of <i>N</i>-[(4-methylbenzene)­sulfonyl]­serine were synthesized, and the principles of the expert system were used to successfully predict the 2-periodic square-lattice H-bond pattern in this compound

A Possible Route toward Expert Systems in Supramolecular Chemistry: 2‑Periodic H‑Bond Patterns in Molecular Crystals

A novel approach to prediction of supramolecular motifs was applied to more than 6000 monomolecular structures containing 2-periodic H-bond patterns. It is shown that a number of topological descriptors allow one to rationalize supramolecular motifs, find the regularities in their structure, and store the information in a knowledge database. The knowledge database can then be used in an expert system to mimic the work of a human expert and to forecast the method of assembling molecules into supramolecular ensembles and into extended (periodic) architectures. The crystals of <i>N</i>-[(4-methylbenzene)­sulfonyl]­serine were synthesized, and the principles of the expert system were used to successfully predict the 2-periodic square-lattice H-bond pattern in this compound

Synthesis, structure elucidation, SC-XRD/DFT, molecular modelling simulations and DNA binding studies of 3,5-diphenyl-4,5-dihydro-1<i>H</i>-pyrazole chalcones

Deoxyribonucleic acid (DNA) acts as the most important intracellular target for various drugs. Exploring the DNA binding interactions of small bioactive molecules offers a structural guideline for designing new drugs with higher clinical efficacy and enhanced selectivity. This study presents the facile synthesis of pyrazoline-derived compounds (4a)-(4f) by reacting substituted chalcones with hydrazine hydrate using formic acid. The structure elucidation of substituted pyrazoline compounds was carried out using 1H-NMR, FT-IR and elemental analyses. While the crystal structures of two compounds (4a) and (4b) have been resolved by single-crystal X-ray diffraction (SC-XRD) analysis. Hirshfeld surface analysis also endorsed their greater molecular stability. Computational calculations at DFT/B3LYP/6-311++G(d,p) were executed to compare the structural properties (bond angle and bond length) and explore reactivity descriptors, frontier molecular orbitals (FMO), Mulliken atomic charges (MAC), molecular electrostatic potential (MEP) and electronic properties. All the compounds were evaluated for DNA binding interactions by UV-Vis spectrophotometric analysis. The results revealed that compounds (4a)-(4f) bind to DNA via non-covalent binding mode having binding constant values ranging from 1.22 × 103 to 6.81 × 104 M−1. The negative values of Gibbs free energy also proved the interaction of studied compounds with DNA as a spontaneous process. The findings of molecular docking simulations depicted that these studied compounds showed significant binding interactions with DNA and these results were consistent with experimental findings. Compound (4b) was concluded as the most potent compound of the series with the highest binding constant (4.95 × 104) and strongest binding affinity (-8.48 kcal/mol). Communicated by Ramaswamy H. Sarma</p