Molecular Geometry
Mostrando 1-12 de 193 artigos, teses e dissertações.
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1. NO Photorelease from a Ruthenium Complex Assisted by Formation of a Supramolecular Dimer
This work presents the NO release from compound [Ru(biq)2(H2O)(NO)](PF6)3 (biq = 2,2’-biquinoline) with visible light irradiation (λirrad = 660 nm), assisted by the low-absorbing photosensitizer [Ru(biq)2Cl2]. The structure of both compounds were characterized by means of ESI-MS (electrospray ionization mass spectrometry). The NO+ stretching, ν(NO) = 199
J. Braz. Chem. Soc.. Publicado em: 2020-11
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2. VIBRATIONAL SPECTROSCOPIC INVESTIGATION AND MOLECULAR STRUCTURE OF A 5α-REDUCTASE INHIBITOR: FINASTERIDE
By way of Density Functional Theory (DFT)-based computational methods with commercially available software, the computational work of which about the molecular properties, the vibrational modes and vibrational frequencies of finasteride were accomplished for the first time. In order to gain a deeper and more thorough understanding of the molecular structure
Quím. Nova. Publicado em: 2020-05
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3. Pesquisas em políticas de comunicação em contextos de crise
By way of Density Functional Theory (DFT)-based computational methods with commercially available software, the computational work of which about the molecular properties, the vibrational modes and vibrational frequencies of finasteride were accomplished for the first time. In order to gain a deeper and more thorough understanding of the molecular structure
Intercom, Rev. Bras. Ciênc. Comun.. Publicado em: 2020-05
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4. EXPLAINING THE GEOMETRY OF SIMPLE MOLECULES USING MOLECULAR ORBITAL ENERGY-LEVEL DIAGRAMS BUILT BY USING SYMMETRY PRINCIPLES
The built of qualitative energy-level molecular diagrams for different geometries of simple molecules allow to explain the preferred geometry. The diagrams are built using simple symmetry principles and explain, on basis of the number of nonbonding electrons, for example, why the molecule of water is bent and not linear and ammonia is pyramidal and not plana
Quím. Nova. Publicado em: 2018-05
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5. ESTRUTURAS DE FULERENOS: ESTABELECENDO INTERFACES NO ENSINO DE MATEMÁTICA E QUÍMICA EM NÍVEL SUPERIOR
The objective of this paper is to study fullerene geometry properties and attempt to stablish a dialogue between the teaching of mathematics and chemistry concepts using hands-on cardboard geometric models, in classroom, in order to facilitate the understanding of fullerene structures. This approach to the study of such molecules represents a unique opportun
Quím. Nova. Publicado em: 2017-09
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6. Structural insights into leishmanolysins encoded on chromosome 10 of Leishmania (Viannia) braziliensis
BACKGROUND Leishmanolysins have been described as important parasite virulence factors because of their roles in the infection of promastigotes and resistance to host’s defenses. Leishmania (Viannia) braziliensis contains several leishmanolysin genes in its genome, especially in chromosome 10. However, the functional impact of such diversity is not under
Mem. Inst. Oswaldo Cruz. Publicado em: 2017-09
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7. Influence of Aluminum Addition in the Framework of MCM-41 Mesoporous Molecular Sieve Synthesized by Non-Hydrothermal Method in an Alkali-Free System
Purely siliceous MCM-41 and Al-containing MCM-41 (Al-MCM-41) mesoporous materials were synthesized by non-hydrothermal method in alkali-free ions medium at room temperature and short reaction times. Under these synthesis conditions, it was also investigated the influence of Al incorporation in the crystal structure of MCM-41. The solids were characterized by
Mat. Res.. Publicado em: 17/08/2017
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8. MOLECULAR THERMODYNAMICS OF MICELLIZATION: MICELLE SIZE DISTRIBUTIONS AND GEOMETRY TRANSITIONS
Abstract Surfactants are amphiphilic molecules that can spontaneously self-assemble in solution, forming structures known as micelles. Variations in temperature, pH, and electrolyte concentration imply changes in the interactions between surfactants and micelle stability conditions, including micelle size distribution and micelle shape. Here, molecular therm
Braz. J. Chem. Eng.. Publicado em: 2016-09
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9. A Computational Protein Structure Refinement of the Yeast Acetohydroxyacid Synthase
A combined molecular modeling and molecular dynamics simulation was carried out to obtain an improved description of the yeast acetohydroxyacid synthase (AHAS) in aqueous solution. After a thorough homology modeling, the AHAS catalytic dimer was subjected to a molecular dynamics (MD) simulation to analyze its behavior and optimize its geometry. The AHAS 3
J. Braz. Chem. Soc.. Publicado em: 2015-08
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10. Spurious Phosphorus Pyramidalization Induced by Some DFT Functionals
The molecular geometries of boraphosphabenzene (BP-benzene) and boron phosphorus coronene (BP-coronene) can be misinterpreted when they are obtained from density functional theory (DFT) calculations. In this study, we found that some exchange-correlation (XC) functionals yielded a distorted geometry of the above molecules when P atoms are present in their
J. Braz. Chem. Soc.. Publicado em: 2015-08
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11. Theoretical Study of Molecular and Electronic Structures of 51Knot Systems: Two‑Layered ONIOM Calculations
In this study we examine the electronic and molecular structures of the [51 knot···(PF6)10]+ pentafoil knot system and report calculated interaction energies that result from halides (X = F, Cl, Br, and I) localized at the center of the [51knot···(PF6)9]X molecular structure. The equilibrium geometries were fully optimized at the ONIOM(M06/6-31G(2d,p):
J. Braz. Chem. Soc.. Publicado em: 2015-05
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12. Fractografía y disipación de energía cinética en un panel balístico de cerámica/polímero sometido al impacto de un proyectil metálico
In this study we have explored the behavior and the damage mechanisms of a laminate panel composed of polymeric and ceramic materials, submitted to the impact of a metallic projectile. The design of a system with the impact side in ceramic material (SiC) was made, with a support of an ultra-high molecular weight polyethylene (UHMWPE), plaques made with 200 m
Matéria (Rio J.). Publicado em: 2013-09