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Synthesis, structure, antibacterial studies and DFT calculations of arene ruthenium, Cp∗Rh, Cp∗Ir and tricarbonylrhenium metal complexes containing 2-chloro-3-(3-(2-pyridyl)pyrazolyl)quinoxaline ligand
S. Sangilipandi,Dipankar Sutradhar,Kaushik Bhattacharjee,Werner Kaminsky,Santa Ram Joshi,Asit K. Chandra,K. Mohan Rao +6 more
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In this article, the reaction of N,N′-bidentate chelating ligand (L) and the corresponding metal precursors [(arene)Ru(μ-Cl)Cl]2 {arene-=p-cymene, benzene, hexamethylbenzene (HMB), [Cp∗M(μ)-Cl] 2 ] and [Re(CO)5Br] (7] were fully characterized by FT-IR, 1H NMR, UV-Vis and mass spectroscopic and analyticalAbout:
This article is published in Inorganica Chimica Acta.The article was published on 2016-02-24. It has received 34 citations till now. The article focuses on the topics: Hexamethylbenzene & Ligand.read more
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Coordination compounds of some transition metal ions with new Schiff base ligand derived from dibenzoyl methane. Structural characterization, thermal behavior, molecular structure, antimicrobial, anticancer activity and molecular docking studies
TL;DR: Molecular docking was used to predict the binding between Schiff base ligand (H2L) and its Zn(II) complex and the receptors of RNA of amikacin antibiotic (4P20) and human-DNA-Topo I complex (1SC7), and provided useful structural information for inhibition studies.
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Photoswitchable Arylazopyrazole-Based Ruthenium(II) Arene Complexes
TL;DR: In this paper, a new family of donor-functionalized photoswitchable arylazopyrazole-based ligands (3−5) was synthesized and characterized, and the new ligands have been employed to prepare a series of novel photowitchable half-sandwich ruthenium(II) cymene complexes of the type [(η6p-cymene)Ru(L)Cl]+ (L = 1-(2-methylenepyridyl)-4-(phenyldiazenyl)-3,5-dimethyl
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Synthesis, characterization, spectroscopic and theoretical studies of transition metal complexes of new nano Schiff base derived from l-histidine and 2-acetylferrocene and evaluation of biological and anticancer activities
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Synthesis, physicochemical characterization, geometric structure and molecular docking of new biologically active ferrocene based Schiff base ligand with transition metal ions
TL;DR: The TGA/DTG analysis revealed that the ferrocene precursors decompose spontaneously to form iron(II) oxide and the molecular and electronic structure of the ligand (HL) was optimized theoretically and the quantum chemical parameters were calculated.
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Synthesis, structural and antimicrobial studies of half-sandwich ruthenium, rhodium and iridium complexes containing nitrogen donor Schiff-base ligands
TL;DR: In this paper, the properties of p-cymene ruthenium, Cp*rhodium and Cp *iridium metal complexes containing pyridyl azine Schiff base ligands have been described.
References
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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WinGX suite for small-molecule single-crystal crystallography
TL;DR: The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and signi®cant updates to existing ones.
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Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
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Phase annealing in SHELX-90: direct methods for larger structures
TL;DR: In this article, a phase annealing method, related to the simulated-annealing approach in other optimization problems, is proposed and it is shown that it can result in an improvement of up to an order of magnitude in the chances of solving large structures at atomic resolution.