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1.
A normal coordinates analysis for the M(NH3)2+ 4 complex ions in Td symmetry (M = Zn, Cd, Co) and in D4h symmetry (M = Cu, Pd, Pt) has been undertaken on the basis of a General Valence Force Field (GVFF), using simplified molecular models. Throughout the course of the present work, we have relaxed the point mass approximation for the NH3-ligands in order to investigate, on a quantitative basis, some relevant ligand - framework coupling vibrations. The simplest molecular model able to accomplish this purpose is to treat the ammino group, in a linear ligator approximation. We show that these model calculations provide a satisfactory set of vibrational frequencies as well as consistent sets of force constants. 相似文献
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Arunkumar Ammasi Shanavas Shajahan Acevedo Roberto Anbarasan Ponnusamy Munusamy 《Structural chemistry》2020,31(3):1029-1042
Structural Chemistry - A new series of triphenylamine (TPA)-based organic dyes (A1-A4) are characterized and implemented as photosensitizers for dye-sensitized solar cells (DSSCs). In the... 相似文献
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Monica Dal Maso Isabel A. Perillo Celia B. Schapira Susana Gorzalczany María C. Acevedo Susana M. Sicardi 《Journal of heterocyclic chemistry》1999,36(3):803-811
A series of 4-hydroxy-2H-1,2-benzothiazme-3-carboxamide 1,1-dioxides substituted on the sulfonamide nitrogen with ethoxycarbonylalkyl, cyanoalkyl and dialkylaminoalkyl groups was synthesized. Spectroscopic properties of the obtained products were analyzed. Findings from the pharmacological study of some of the compounds as antiinflammatory and analgesic agents are reported. 相似文献
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Ranjith?Munigunti Symon?Gathiaka Orlando?Acevedo Rajnish?Sahu Babu?Tekwani Angela?I?CalderónEmail author 《Chemistry Central journal》2013,7(1):175
Background
The compounds 1,4-napthoquinone (1,4-NQ), bis-(2,4-dinitrophenyl)sulfide (2,4-DNPS), 4-nitrobenzothiadiazole (4-NBT), 3-dimethylaminopropiophenone (3-DAP) and menadione (MD) were tested for antimalarial activity against both chloroquine (CQ)-sensitive (D6) and chloroquine (CQ)-resistant (W2) strains of Plasmodium falciparum through an in vitro assay and also for analysis of non-covalent interactions with P. falciparum thioredoxin reductase (PfTrxR) through in silico docking studies.Results
The inhibitors of PfTrxR namely, 1,4-NQ, 4-NBT and MD displayed significant antimalarial activity with IC50 values of?<?20 μM and toxicity against 3T3 cell line. 2,4-DNPS was only moderately active. In silico docking analysis of these compounds with PfTrxR revealed that 2,4-DNPS, 4-NBT and MD interact non-covalently with the intersubunit region of the enzyme.Conclusions
In this study, tools for the identification of PfTrxR inhibitors using phenotyphic screening and docking studies have been validated for their potential use for antimalarial drug discovery project.8.
Large-Eddy Simulation is performed for a single day from the Cooperative Atmosphere-Surface Exchange Study (CASES-99) field program. This study investigates an observed case of evening transition boundary layer over land. Parameters of the ambient atmosphere in the LES-decay studies conducted so far were typically prescribed in an idealized form. To provide suitable data under the wide range of the PBL weather conditions, the LES should be able to adequately reproduce the PBL turbulence dynamics including–if possible–baroclinicity, radiation, large scale advection and not only be related to a decreasing surface heating. In addition LES-decay studies usually assume that the sensible heat flux decreases instantaneously or with a very short time scale. The main purpose of this investigation is to study the decay of boundary-layer average turbulent kinetic energy at sunset with Large-Eddy Simulation that is forced with realistic environment conditions. This allows investigating the Turbulent Kinetic Energy decay over the realistic time scale that is observed in the atmosphere. During the intermediate and last stage of decay of the boundary-layer average Turbulent Kinetic Energy the exponents of the decay power law t−n go from 2 to 6, as evidenced by experimental results and recent analytical modeling in the surface layer. 相似文献
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R. Acevedo C. D. Flint T. Meruane G. Muoz M. Passman V. Poblete 《Journal of Molecular Structure》1997,390(1-3):109-119
A symmetry adapted formalism to evaluate the vibronic intensities induced by the ungerade vibrational modes in centrosymmetric coordination compounds of the rare earths is put forward and applied to several selected electronic transitions of the PrCl3−6 and UCl2−6 complex ions in octahedral symmetry. This current model is based upon a modified symmetry adapted version of the combined vibronic crystal field-closure-ligand polarisation approach. This model differs from that developed in Part I of this series, in that for the vibronic crystal field contribution to the total transition dipole moment, the closure procedure is employed rather than the utilisation of a truncated basis set for the central metal intermediate electronic states. A criterion is introduced to choose an appropriate set of phases for both the electronic and the vibrational coordinates so that to ensure the right sign for the interference term (which couples together both the vibronic crystal field and the vibronic ligand polarisation contributions to the total transition dipole moment). We have focused our attention on the modulation of the intermolecular force field and a version of a modified general valence force field has been adopted. The reasons for using this formalism rather than the superposition model (SM) are fully discussed in the text. Finally, it is shown that the agreement with experiment is satisfactory for most of the components of the transitions studied, despite the apparent simplicity of our model calculation. General master equations applicable to any fN electronic configurations are derived to show the utility and flexibility of this current formalism. 相似文献
10.
A series of 2-(2-oxoalkylidene)-4(1H)-pyrimidinone nucleoside analogs were synthesized by the addition of the lithium enolates of methylketones to 2,5′- and 2,2′-anhydrouridines and to 2,5′-anhydrothymidines. Alternatively, 2-thiouridine was alkylated with bromomethyl ketones to yield 2-(2-oxoalkyl)thio-4(1H)-pyrimidinone ribofuranosides in good yields. These intermediates were subsequently transformed into the title compounds via an Eschenmoser sulfur extrusion reaction. The 2-(2-oxoalkylidene)-4-(1H)-pyrimidinone nucleoside analogs exhibit enol proton signals in their 1H nmr spectra indicative of hydrogen bonding between N-3 and keto oxygen. These structures offer functional groups with potential for Watson-Crick hydrogen bonding. 相似文献