Journal ArticleDOI
Hirshfeld surface analysis of some new heteroleptic Copper(I) complexes
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TLDR
The results from spectroscopic data and crystal structure analysis showed that the acylthiourea ligands coordinated as monodentate S-donor mode as mentioned in this paper.About:
This article is published in Journal of Molecular Structure.The article was published on 2019-10-05. It has received 8 citations till now. The article focuses on the topics: Isostructural & Denticity.read more
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Recent advances in the coordination and supramolecular chemistry of monopodal and bipodal acylthiourea-based ligands
TL;DR: In this article, the photo-irradiation of photo-active, macrocyclic and heteroleptic acyl(aroyl)thiourea ligands has led to the design and synthesis of new photoactive and photo-cyclic complexes.
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New bioactive Cu(I) thiourea derivatives with triphenylphosphine; synthesis, structure and molecular docking studies
TL;DR: The synthesized thioureas, 1-(3-fluorobenzoyl))-3-(4-(diethyl aminophenyl) thIourea (I1), 1-(benzoyl)-3-(2-chlorophenyl), thIOUrea (II) and 1-(2fluoromethoxy-3-3 -3-chlorophenyl)-3-2 -chloropropyl)-thIOUREA (I3) along w.r.t.
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Influence of ligand coordination, solvent, and non-covalent interaction on the structural outcomes in coordination polymers with direct Cd(II)-alkanesulfonate bonds: A combined experimental and computational study
Rohit Singh,Gabriele Kociok-Köhn,Kaman Singh,Sarvesh Kumar Pandey,Sarvesh Kumar Pandey,Larisa Singh +5 more
TL;DR: In this paper, a three-component Arbuzov-type reaction, involving anhydrous cadmium acetate, dimethyl sulfite, and tetraethylammonium iodide, has produced the cadmate dianion, revealing weakly-coordinating methanesulfonate (OMs) ligands inside the metal-coordination sphere.
Journal ArticleDOI
Synthesis, X-Ray Structure, Hirshfeld Surface Analysis, DFT Calculations, and Molecular Docking Studies of Nickel(II) Complex with Thiosemicarbazone Derivative.
Uwaisulqarni M. Osman,Sharmili Silvarajoo,Muhamad Fairus Noor Hassim,Suhana Arshad,Ainizatul Husna Anizaim,Fazira Ilyana Abdul Razak +5 more
TL;DR: In this paper, the authors presented both experimental and computational study of a new Ni(II) complex, namely, bis{2-trifluoromethylbenzylidene)hydrazine-1-carbothioamido-κ2N2, S}nickel(II), which was synthesized and well characterized using various spectroscopic methods.
Journal ArticleDOI
Luminescent heteroleptic copper(I) complexes with phosphine and N-benzoyl thiourea ligands: Synthesis, structure and emission properties
TL;DR: In this paper, the authors showed that four-coordinated tetrahedral copper(I) complexes of two types: [CuX(BTU)(PPh3)2] (1, 2) and [CUX(BtU)2(PPh 3)2Cl] (3, 4) can be characterized by a single crystal X-ray diffraction method, where the Cu(I), ion is surrounded by one BTU ligand molecule, two PPh3 groups and one chloride anion.
References
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Crystal structure refinement with SHELXL
TL;DR: New features added to the refinement program SHELXL since 2008 are described and explained.
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OLEX2: a complete structure solution, refinement and analysis program
TL;DR: OLEX2 seamlessly links all aspects of the structure solution, refinement and publication process and presents them in a single workflow-driven package, with the ultimate goal of producing an application which will be useful to both chemists and crystallographers.
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Structure validation in chemical crystallography
TL;DR: This paper reports on the current status of structure validation in chemical crystallography and describes the current state of research in this area.
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Mercury CSD 2.0 – new features for the visualization and investigation of crystal structures
Clare F. Macrae,Ian J. Bruno,James A. Chisholm,Paul R. Edgington,Patrick McCabe,Elna Pidcock,Lucia Rodriguez-Monge,Robin Taylor,Jacco van de Streek,Peter A. Wood +9 more
TL;DR: Mercury as discussed by the authors is a crystal structure visualization tool that allows highly customizable searching of structural databases for intermolecular interaction motifs and packing patterns, as well as the ability to perform packing similarity calculations between structures containing the same compound.
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Bonded-atom fragments for describing molecular charge densities
TL;DR: In this article, a general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei.