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A Topological Study of the Decomposition of 6,7,8-Trioxabicyclo[3.2.2]nonane Induced by Fe(II): Modeling the Artemisinin Reaction with Heme
(American Chemical Society, 2010)
We report a theoretical study on the electronic and topological aspects of the reaction of dihydrated Fe(OH)2 with 6,7,8-trioxabicyclo[3.2.2]nonane, as a model for the reaction of heme with artemisinin. A comparison is ...
Molecular recognition in Mn-catalyzed C–H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective
(Royal Society of Chemistry, 2009)
Experimental studies have shown that the C–H oxidation of Ibuprofen and methylcyclohexane acetic acid can be carried out with high selectivities using [(terpy’)Mn(OH2)(μ-O)2Mn(OH2)(terpy’)]3+ as catalyst, where terpy’ is ...
Monitoring strychnine and brucine in biochemical samples using direct injection micellar liquid chromatography
(Royal Society of Chemistry, 2013)
Nux-vomica is a tropical plant that contains two ergot alkaloids i.e. strychnine and brucine which have pharmaceutical and toxic properties. In some places, for example in India, Nux-vomica is used in ayurvedic preparations ...
Combined Use of GC-TOF MS and UHPLC-(Q)TOF MS To Investigate the Presence of Nontarget Pollutants and Their Metabolites in a Case of Honeybee Poisoning
(American Chemical Society, 2009)
The combined use of gas chromatography (GC) and ultrahigh-pressure liquid chromatography (UHPLC), both coupled to time-of-flight mass spectrometry (TOF MS), has been explored in this work for the investigation of several ...
Theoretical Modeling on the Reaction Mechanism of p-Nitrophenylmethylphosphate Alkaline Hydrolysis and its Kinetic Isotope Effects
(American Chemical Society, 2009)
We have studied the alkaline hydrolysis of p-nitrophenylmethylphosphate (p-NPmP) in aqueous solution by means of polarizable continuum models and by hybrid quantum-mechanical/molecular-mechanical (QM/MM) methods. The ...
Theoretical modeling of the reaction mechanism of phosphate monoester hydrolysis in alkaline phosphatase
(American Chemical Society, 2009)
The reaction mechanism of phosphate monoester hydrolysis in alkaline phosphatase is analyzed by means of hybrid QM/MM simulations. A recently developed semiempirical Hamiltonian, AM1/d-PhoT, which takes into account the d ...
Seasonal Trends and Tissue Distribution of Organochlorine Pollutants in Wild and Farmed Gilthead Sea Bream ( Sparus aurata ) from the Western Mediterranean Sea and Their Relationship with Environmental and Biological Factors
(Springer-Verlag, 2009)
Seasonal trends and tissue distribution of organochlorine pesticides (OCPs) and polychlorinated biphenyls (PCBs) in gilthead sea bream (Sparus aurata) samples from the Western Mediterranean were investigated. Hexane extracts ...
Excitons, Biexcitons, and Trions in CdSe Nanorods
(American Chemical Society, 2009)
We calculate the recombination energies and probabilities of neutral excitons (X), singly charged excitons (X±), and biexcitons (XX) in CdSe quantum dots of variable length. For spherical dots the relative position of the ...
Development and validation of a stability indicating method for seven novel derivatives of lamivudine with anti-HIV and anti-HBV activity in simulated gastric and intestinal fluids
(Elsevier, 2013-05)
A simple micellar liquid chromatography (MLC) method has been developed and validated for use in stability indicating studies of lamivudine and its carbonate derivatives with proved activity against human immunodeficiency ...
A C3v-symmetrical tribenzotriquinacene-based threefold N-heterocyclic carbene. Coordination to rhodium(I) and stereoelectronic properties
(Royal Society of Chemistry, 2013-09-19)
A novel tribenzotriquinacene-based tris-NHC has been obtained and coordinated to rhodium. The new ligand displays a unique rigid C3v symmetry. The electrochemical analysis of the tri-rhodium complex reveals that the three ...