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Pyridine-derived thiosemicarbazones and their tin(IV) complexes with antifungal activity against Candida spp.
[(n-Bu)Sn(2Ac4oClPh)Cl2] (1), [(n-Bu)Sn(2Ac4oFPh)Cl2] (2), [(n-Bu)Sn(2Ac4oNO2Ph)Cl2] (3), [(n-Bu)Sn(2Bz4oClPh)Cl2] (4), [(n-Bu)Sn(2Bz4oFPh)Cl2] (5) and [(n-Bu)Sn(2Bz4oNO2Ph)Cl2] (6) were obtained byExpand
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Monte Carlo simulation of cisplatin molecule in aqueous solution.
The Lennard-Jones (12-6) parameters were obtained for all atoms of cisplatin molecule using the ab initio quantum mechanical potential energy surface for the water-cisplatin interaction as referenceExpand
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The solvent effect on the aquation processes of the cis-dichloro(ethylenediammine)platinum(II) using continuum solvation models
Abstract The present Letter describes a systematic analysis of the solvent effect on the hydrolysis process of an important cisplatin analogue ( cis -DEP). Self-consistent reaction field continuumExpand
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Solvation and electronic spectrum of Ni2+ ion in aqueous and ammonia solutions: A sequential Monte Carlo/TD-DFT study
Abstract A sequential Monte Carlo/Quantum Mechanics approach was used to investigate the solvent effects on d → d transition of the Ni 2+ ion in aqueous and ammonia solutions. A set of Lennard-JonesExpand
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Design, structural and spectroscopic elucidation, and the in vitro biological activities of new triorganotin dithiocarbamates – Part II
Abstract The two novel dithiocarbamate salts, [Na{S2CNR(R1)}] (i), [Na{S2CNR(R2)}] (ii), R = methyl, R1 = CH2CH(OMe)2, R2 = 2-methyl-1,3-dioxolane, previously synthesized by us, have been used inExpand
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On the isomerization of β-pinene: a theoretical study
Abstract The β-pinene → α-pinene isomerization reaction was investigated at the HF, MP2 and MP4(SDQ) levels of theory, using the 6-31G, 6-31G(d), 6-31+G(d) and 6-311++G(d,p) basis set. The analysisExpand
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Theoretical study of oxocarbons: structure and vibrational spectrum of the D6h and C2 forms of the rhodizonate ion
Abstract The molecular properties of the rhodizonate ion in the D6h planar and C2 non-planar forms were calculated in gas phase at distinct ab initio levels of theory. The C2 structure was found toExpand
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2-Acetylpyridine- and 2-benzoylpyridine-derived hydrazones and their gallium(III) complexes are highly cytotoxic to glioma cells.
2-Acetylpyridine-phenylhydrazone (H2AcPh), its para-chlorophenylhydrazone (H2AcpClPh) and para-nitrophenylhydrazone (H2AcpNO(2)Ph) analogues, the corresponding 2-benzoylpyridine-derived hydrazonesExpand
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N⁴-Phenyl-substituted 2-acetylpyridine thiosemicarbazones: cytotoxicity against human tumor cells, structure-activity relationship studies and investigation on the mechanism of action.
N(4)-Phenyl 2-acetylpyridine thiosemicarbazone (H2Ac4Ph; N-(phenyl)-2-(1-(pyridin-2-yl)ethylidene)hydrazinecarbothioamide) and its N(4)-ortho-, -meta- and -para-fluorophenyl (H2Ac4oFPh, H2Ac4mFPh,Expand
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Synthesis, magnetostructural correlation, and catalytic promiscuity of unsymmetric dinuclear copper(II) complexes: models for catechol oxidases and hydrolases.
Herein, we report the synthesis and characterization, through elemental analysis, electronic spectroscopy, electrochemistry, potentiometric titration, electron paramagnetic resonance, andExpand
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