Journal ArticleDOI
Synthesis, chemical, electrochemical characterization of oxomolybdenum(V) complexes of 2-(3,5-dimethyl pyrazol-1-yl) benzothiazole ligand: Crystal structure of ligand and oxomolybdenum(VI) complex and density functional theory (DFT) calculation
Nikhil Ranjan Pramanik,Saktiprosad Ghosh,Tapas Kumar Raychaudhuri,Michael G. B. Drew,Tapan Kumar Mandal,Sudhanshu Sekhar Mandal +5 more
TLDR
In this article, the neutral bidentate chelating molecule 2-(3,5-dimethyl pyrazol-1-yl) benzothiazole towards the oxomolybdenum(V) center was reported.About:
This article is published in Inorganica Chimica Acta.The article was published on 2012-03-30. It has received 9 citations till now. The article focuses on the topics: Denticity & Benzothiazole.read more
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Synthesis, characterization, crystal structure and density functional theory (DFT) calculations of dioxomolybdenum (VI) complexes of an ONS donor ligand derived from benzoylacetone and S-benzyl dithiocarbazate
Manashi Chakraborty,Sathi Roychowdhury,Nikhil Ranjan Pramanik,Tapas Kumar Raychaudhuri,Tapan Kumar Mondal,Subhankar Kundu,Michael G. B. Drew,Saktiprosad Ghosh,Sudhanshu Sekhar Mandal +8 more
TL;DR: In this article, a few dioxomolybdenum complexes of the type MoO2L and MoVIO2L of a new diprotic tridentate ONS chelating ligand, H2L, have been synthesized with the aim to examine their potential to behave as models for the active site of an oxidoreductase molybdoenzyme like xanthineoxidase.
Journal ArticleDOI
Synthesis, crystal structures and DNA-binding properties of Cd(II), Cu(II) and Ni(II) complexes with 2-(2-pyridyl)benzothiazole
TL;DR: Cd(II), Cu(II, and Ni(II) complexes based on 2-(2-pyridyl)benzothiazole were synthesized and the crystal structures of complexes 1-3 were determined by single-crystal X-ray diffraction analyses as discussed by the authors.
Journal ArticleDOI
Synthesis, X-ray structure, physicochemical properties and anticancer activity of mer and fac Ru(iii) triphenylphosphine complexes with a benzothiazole derivative as a co-ligand.
M. Richert,Mariusz Walczyk,Marcin Cieślak,Julia Kaźmierczak-Barańska,Karolina Królewska-Golińska,Grzegorz Wrzeszcz,Tadeusz Muzioł,Stanisław Biniak +7 more
TL;DR: Two mononuclear ruthenium(iii) mer- and fac-isomers of the formula [RuCl3(PPh3)(dmpbt)] have been synthesised from the reaction of a bidentate ligand - dmpbt with the ability to induce apoptosis and the crystal and molecular structures were determined.
Journal ArticleDOI
New mononuclear and binuclear oxomolybdenum(V) complexes containing NN chelator: Syntheses, DFT calculations, interaction with BSA protein and in vitro cytotoxic activity.
Malini Roy,Debanjana Biswal,Oiendrilla Sarkar,Nikhil Ranjan Pramanik,Michael G. B. Drew,Pritam Sadhukhan,Mousumi Kundu,Parames C. Sil,Syamal Chakrabarti +8 more
TL;DR: The oxomolybdenum(V) complexes are found to exhibit higher anticancer potency towards the cancer cells than the free ligand and structure activity relationship (SAR) studies indicate that the anticancer activity is to some extent dependent on the electronic effects of the halogen atom coordinated to the molyBdenum centre.
Journal ArticleDOI
Structural elucidation, DFT calculations and catalytic activity of dioxomolybdenum(VI) complexes with N-N donor ligand: Role of halogen atom coordinated to the molybdenum centre
Malini Roy,Debanjana Biswal,Nikhil Ranjan Pramanik,Michael G. B. Drew,Suvendu Paul,Payal Kachhap,Chanchal Haldar,Syamal Chakrabarti +7 more
TL;DR: In this article, two new isostructural mononuclear dioxomolybdenum(VI) complexes of the formula MoO2X2L have been synthesized with a N N N donor 2-(3-methyl-5-phenyl pyrazol-1-yl) benzthiazole ligand (L).
References
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Journal ArticleDOI
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
P. Jeffrey Hay,Willard R. Wadt +1 more
TL;DR: In this article, the Coulomb, exchange, and core-orthogonality effects of the chemically inert core electron in the transition metal atoms Sc to Hg have been replaced by the ab initio effective core potentials (ECP).
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Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory
TL;DR: In this paper, the three-parameter Lee-Yang-Parr (B3LYP) functional was used to compute low-lying electronic excitations of N2, ethylene, formaldehyde, pyridine and porphin.
Journal ArticleDOI
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
TL;DR: In this paper, time-dependent density-functional (TDDFT) methods are applied within the adiabatic approximation to a series of molecules including C70, and they provide an efficient approach for treating frequency-dependent response properties and electronic excitation spectra of large molecules.
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Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
TL;DR: In this paper, the performance of time-dependent density-functional response theory (TD-DFRT) for the calculation of high-lying bound electronic excitation energies of molecules is evaluated.