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31.
Ramos CI Santana-Marques MG Ferrer-Correia AJ Barata JF Tomé AC Neves MG Cavaleiro JA Abreu PE Pereira MM Pais AA 《Journal of mass spectrometry : JMS》2012,47(4):516-522
Two new isomeric aminomethyl corrole derivatives of [5,10,15-tris(pentafluorophenyl)corrolato]gallium(III) were synthesized with pyridine (py) molecules as axial ligands. When investigated by electrospray ionization mass spectrometry, in the positive and the negative ion modes, these compounds showed an unusual gas-phase behavior that could be used for their differentiation. In the positive ion mode, the differentiation was achieved through the formation of diagnostic fragment ions formed from [M-py?+?H](+) precursors, by (CH(3) )(2) NH and HF losses. An unusual addition of water to the main fragment ions provides an alternative route for isomer identification. Semi-empirical calculations were performed to elucidate the structures and stabilities of the main ionic species formed in the positive ion mode. In the negative ion mode isomer discrimination is accomplished via the fragmentation of the methoxide adduct ions [M-py?+?CH(3) O](-) through (CH(3) )(2) N(.) and HF losses. 相似文献
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Jorddy Neves Cruz Mozaniel Santana de Oliveira Eloisa Helena de Aguiar Andrade Rafael Rodrigues Lima 《Molecules (Basel, Switzerland)》2022,27(13)
Molecular modeling approaches are used in a versatile way to investigate the properties of diverse organic and inorganic structures such as proteins, biomolecules, nanomaterials, functionalized nanoparticles, and membranes. However, more detailed studies are needed to understand the molecular nature of interactions established in gelatin biofilms impregnated with bioactive compounds. Because of this, we used computational methods to evaluate how the major compounds of Piper divaricatum essential oil can interact with the gelatin biofilm structure. For this, we used as inspiration the paper published, where various properties of the essential oil impregnated gelatin biofilm P. divaricatum are reported. After our computer simulations, we related our molecular observations to biofilm’s structural and mechanical properties. Our results suggest that the major compounds of the essential oil were able to interrupt intermolecular interactions between the chains of the biofilm matrix. However, the compounds also established interactions with the amino acid residues of these chains. Our molecular analyses also explain changes in the structural and mechanical properties of the essential oil-impregnated biofilm. These results can support the planning of functional packaging impregnated with bioactive compounds that can protect food against microorganisms harmful to human health. 相似文献
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Marciela Scarpellini Ademir Neves Adailton J. Bortoluzzi Antnio C. Joussef 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(4):356-358
In the title mononuclear complex, [Cu(C5H9N3)(C10H15N5)](ClO4)2, the CuII centre is surrounded by two N‐donor ligands, which impose a square‐pyramidal environment on the metal. The new tridentate ligand [2‐(imidazol‐4‐yl)ethyl][(1‐methylimidazol‐2‐yl)methyl]amine (HISMIMA) lies in the basal plane, while the histamine ligand occupies the apical and one of the basal positions around the CuII ion. 相似文献
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Vaz W. F. Custodio J. M. F. D’Oliveira G. D. C. Neves B. J. Junior P. S. C. Filho J. T. M. Andrade C. H. Perez C. N. Silveira-Lacerda E. P. Napolitano H. B. 《Molecular diversity》2021,25(1):55-66
Molecular Diversity - Cancer is one of the leading causes of death worldwide and requires intense and growing research investments from the public and private sectors. This is expected to lead to... 相似文献
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In this paper we give an overview of some aspects of the min-max theory of minimal surfaces, and discuss recent applications to conformally invariant problems in Geometry and Topology. The goal is to explain what the proofs of the Willmore conjecture for surfaces and the Freedman-He-Wang conjecture for links share in common. This is based on joint work of the authors [19] and on joint work of I. Agol and the authors [1]. 相似文献