Search results for "BIP"
showing 10 items of 1908 documents
Biological activity of the two geometrical isomers of methomyl on maize mitochondria
1983
Abstract Methomyl ( S -methyl- N [(methylcarbamoyl)oxy]thioacetimidate), the active ingredient in lannate insecticide, gave a geometrical isomer after acid
Substituted 1,4-Diaza-1,3-butadiene Monocyclopentadienyl Titanium Complexes. Crystal Structure of Ti(η5-C5Me5)(η4-iPrNCHCHNiPr)Me
2000
We report the synthesis of 1,4-diaza-1,3-butadiene (dad) complexes Ti(η5-C5R5)(η4-R‘2-dad)Cl (R = H, Me; R‘ = iPr, tBu) by reaction of Ti(η5-C5R5)Cl3 (R = H, Me) with the dilithium salts of diisopropyl- and di-tert-butyl-substituted 1,4-diaza-1,3-butadienes (Li2[R‘2-dad]). Alkylation of the pentamethylcyclopentadienyl diisopropyl and di-tert-butyl derivatives with methylmagnesium chloride and methyllithium gave complexes Ti(η5-C5Me5)(η4-iPr2-dad)Me and Ti(η5-C5Me5)(η4-tBu2-dad)Me, respectively. Addition of excess water to di-tert-butyl chloro complexes gave the oxo-bridged complexes [{Ti(η5-C5R5)(η4-tBu2-dad)}2(μ-O)] (R = H, Me). The temperature-dependent spectroscopic behavior of Ti(η5-C5H…
Spectroscopic and theoretical study of the molecular and electronic structures of a terthiophene-based quinodimethane.
2004
The UV/Vis, infrared absorption, and Raman scattering spectra of 3',4'-dibutyl-5,5"-bis(dicyanomethylene)-5,5"-dihydro-2,2':5',2"-terthiophene have been analyzed with the aid of density functional theory calculations. The compound exhibits a quinoid structure in its ground electronic state and presents an intramolecular charge transfer from the terthiophene moiety to the C(CN)2 groups. The molecular system therefore consists of an electron-deficient terthiophene backbone end-capped with electron-rich C(CN)2 groups. The molecule is characterized by a strong absorption in the red, due to the HOMO-->LUMO pi-pi* electronic transition of the terthiophene backbone that shifts hypsochromically on …
Phosphatase-like Activity of Tetranuclear Iron(III) and Zinc(II) Complexes
2018
Three new tetranuclear iron(III) and zinc(II) complexes, [Fe4(cpdp)2(phth)2(OH)2]·8H2O (1), [Fe4(cpdp)2(terephth)2(OH)2] (2), and [Zn4(Hcpdp)2(suc)]Br2·12H2O (3), have been synthesized as models for the active site of phosphoester hydrolases by utilizing a polydentate ligand, N, N'-bis[2-carboxybenzomethyl]- N, N'-bis[2-pyridylmethyl]-1,3-diaminopropan-2-ol (H3cpdp) in combination with exogeneous phthalate (phth), terephthalate (terephth), and succinate (suc). Single crystal X-ray analyses reveal that the metallic core of complex 1 consists of four distorted octahedral iron(III) ions with average intraligand Fe---Fe separation of 3.656(2) A, while the structure 3 represents a tetranuclear m…
A computationally feasible quantum chemical model for 13C NMR chemical shifts of PCB-derived carboxylic acids.
2004
Two quantum chemical models have been derived for the prediction of 13C NMR chemical shifts of novel PCB acids obtained from PCBs by catalytic carbonylation. 13C isotropic shielding constants were calculated employing the GIAO (gauge-independent atomic orbital) method with density functional theory (DFT). The best results were obtained by cluster calculations, which took the solvent effects into account properly. In this approach, a solvent molecule (acetone) was attached by a hydrogen bond to every hydrogen atom present in a PCB acid, and the geometry of the molecular cluster was optimized employing the AM1 method. For 158 chemical shifts, the cross-validated standard error was 2.8 ppm and…
Molecular orbital studies on brominated diphenyl ethers. Part I—conformational properties
2005
Polybrominated diphenyl ethers (PBDEs) are widely used as additive flame retardants and quantities in the environment are on the rise. Because they are structurally related to polychlorinated biphenyls and also to thyroid hormones, there is serious concern that PBDEs may pose a danger to human health. Knowledge of their conformational properties is key to assessing their environmental fate and risk. The conformational properties of PBDEs were investigated by quantum chemical methods including semiempirical self-consistent field molecular orbital (SCF-MO), ab initio SCF-MO and density functional theory (DFT). Conformational analyses of model congeners 2,2',4,6'-tetrabromodiphenyl ether and 2…
Geometric Isomerism in Pentacoordinate Cu2+ Complexes: Equilibrium, Kinetic, and Density Functional Theory Studies Reveal the Existence of Equilibriu…
2009
A ligand (L1) (bis(aminoethyl)[2-(4-quinolylmethyl)aminoethyl]amine) containing a 4-quinolylmethyl group attached to one of the terminal amino groups of tris(2-aminoethyl)amine (tren) has been prepared, and its protonation constants and stability constants for the formation of Cu(2+) complexes have been determined. Kinetic studies on the formation of Cu(2+) complexes in slightly acidic solutions and on the acid-promoted complex decomposition strongly suggest that the Cu(2+)-L1 complex exists in solution as a mixture of two species, one of them showing a trigonal bipyramidal (tbp) coordination environment with an absorption maximum at 890 nm in the electronic spectrum, and the other one bein…
Multifunctional coordination polymers based on copper with modified nucleobases, easily modulated in size and conductivity.
2019
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Design and development of heterologous competitive immunoassays for the determination of boscalid residues
2014
Boscalid is a modern agrochemical belonging to the so-called chemical class of succinate dehydrogenase inhibitor fungicides. With the aim of developing rapid analytical screening methods for this relevant compound, we herein report the synthesis of new boscalid mimics and the study of their suitability for the production of polyclonal antibodies. Aliphatic spacer arms equivalent in length and composition were tethered at two different aromatic rings of the target molecular structure. These haptens, besides being used for immunization, were employed in the development of heterologous competitive enzyme-linked immunosorbent assays (cELISAs) in order to improve assay detectability. Direct and …
Unveiling the Different Chemical Reactivity of Diphenyl Nitrilimine and Phenyl Nitrile Oxide in [3+2] Cycloaddition Reactions with (R)-Carvone throug…
2020
The [3+2] cycloaddition (32CA) reactions of diphenyl nitrilimine and phenyl nitrile oxide with (R)-carvone have been studied within the Molecular Electron Density Theory (MEDT). Electron localisation function (ELF) analysis of these three-atom-components (TACs) permits its characterisation as carbenoid and zwitterionic TACs, thus having a different reactivity. The analysis of the conceptual Density Functional Theory (DFT) indices accounts for the very low polar character of these 32CA reactions, while analysis of the DFT energies accounts for the opposite chemoselectivity experimentally observed. Topological analysis of the ELF along the single bond formation makes it possible to characteri…