Electronic Structure
Mostrando 1-12 de 553 artigos, teses e dissertações.
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1. DESENVOLVIMENTO DE ACESSÓRIO PORTÁTIL DE CONTROLE DE TEMPERATURA PARA MEDIDAS ESPECTROSCÓPICAS
Temperature is a natural phenomenon that may modify the structure of chemical compounds and hence their properties. We aimed to develop a simple portable system based on the Peltier principle for spectral characterization of compounds with temperature-dependent structure. The device was constructed and adapted to three pieces of equipment: X-ray diffractomet
Química Nova. Publicado em: 2022
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2. Synthesis and Molecular Modeling Study of Two Bromo-Dimethoxybenzaldehydes
This work describes the synthesis, molecular structure, and packaging of the compounds 6-bromo-2,3-dimethoxybenzaldehyde (6-BRB) and 5-bromo-2,3-dimethoxybenzaldehyde (5 BRB). Characterization in the solid-state was carried out by X-ray diffraction, and the analysis of the interactions was described by the Hirshfeld surface, which helps in understanding the
Journal of the Brazilian Chemical Society. Publicado em: 2022
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3. Complexes with Furyl-Substituted 3-Hydroxychromone: Synthesis, Characterization and Fluorescence Studies
2-(2-Furyl)-3-hydroxychromone (HL) reacts with MII ions in the formation of quadratic [Cu(L)2] (3), octahedral [M(L)2(OH2)2] (M = Co (1), Ni (2), Zn (4), Mn (5)) and seesaw [M(L)2] (M = Sn (6), Pb (7)) complexes. Recrystallization of complexes 1-3 in presence of pyridine lead to [M(L)2(py)2] (1a-3a) aducts. All compounds were characterized by Fourier transfo
J. Braz. Chem. Soc.. Publicado em: 2021-08
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4. Gender invariance and psychometric properties of a Brazilian version of the Emotion Regulation Questionnaire (ERQ)
Abstract Introduction Emotion regulation refers to use of strategies to change or suppress a response to an affective experience and is an important component of an individual’s subjective wellbeing. Difficulties properly regulating emotions are related to psychopathological processes. Objective This study assessed the factor structure of the Brazilian
Trends Psychiatry Psychother.. Publicado em: 2021-06
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5. Polyamide 11 porous films by NIPS: the influence of miscibility and polymer crystalline formation in pores structure and morphology
This study described the morphology, crystallinity, thermal and mechanical characterization of Polyamide 11 (PA11) porous film prepared by non-solvent induced phase separation (NIPS) method using formic acid (FA) as solvent. In addition, the miscibility of PA11/FA/H2O system was performed to generate a ternary phase diagram. The porous films morphology was i
Quím. Nova. Publicado em: 2021-06
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6. ANODES FOR SOFC: REVIEW OF MATERIAL SELECTION, INTERFACE AND ELECTROCHEMICAL PHENOMENA
This paper presents a comprehensive interface and electrochemical phenomena review of different anodes for SOFC. In this way, it was possible to select some mixed electronic and ionic conductor materials alternatives to the conventional anode, Ni-YSZ conductor. New materials must present a satisfactory electronic and ionic conductivity at intermediate temper
Quím. Nova. Publicado em: 2021-01
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7. Calcium oxalate content from two Amazonian amilaceous roots and the functional properties of their isolated starches
Abstract The calcium oxalate content from two Amazonian amilaceous roots, Xanthosoma sagittifolium and Pachyrhizus tuberosus, before and after cooking were studied in the present work. Calcium oxalate raphides were observed by light microscopy in longitudinal sections from fresh tubers. The functional properties and physicochemical characteristics of isolate
Food Sci. Technol. Publicado em: 2020-09
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8. SÍNTESE E CARACTERIZAÇÃO DE PONTOS QUÂNTICOS AMBIENTALMENTE AMIGÁVEIS, UM MEIO SIMPLES DE EXEMPLIFICAR E EXPLORAR ASPECTOS DA NANOCIÊNCIA E NANOTECNOLOGIA EM CURSOS DE GRADUAÇÃO
Nanotechnologies and nanomaterials are very current and interesting topics and can be used as interdisciplinary tools in education. They can be used to work in a practical and interesting way with lots of subjects. In chemistry teaching it can be particularly important to consolidate the nanomaterials, nanotechnology and characterization teaching. Among the
Quím. Nova. Publicado em: 2020-06
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9. THEORETICAL STUDIES ON DIACETONEDIPEROXIDE DERIVATIVES AND COMPARISONS WITH OTHER MULTI-PEROXIDIC COMPOUNDS
Diacetonediperoxide (DADP) derivatives were investigated with density functional theory (DFT) methods at the DFT-B3LYP and M06-2X/6-311++G (d, p) levels and were also compared with other multi-peroxidic compounds. The investigated derivatives were 3,6-dimethyl-3,6-diamine-1,2,4,5-tetraoxane (DADPNH2), 3,6-dimethyl-3,6-dinitro-1,2,4,5-tetraoxane (DADPNO2), an
Quím. Nova. Publicado em: 2020-06
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10. Editar Machado de Assis
In this work, a systematic study of 17α-ethinylestradiol and estrone molecules interacting with single wall carbon nanotube is presented by means of first principle calculations. The structural properties, binding energy, charge transfer, and electronic properties were calculated and analyzed to characterize the effect of interaction of 17α-ethinylestradio
Machado Assis Linha. Publicado em: 2020-04
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11. Ab initio Study of 17α-Ethinylestradiol and Estrone Molecules Interacting with Single Wall Carbon Nanotube
In this work, a systematic study of 17α-ethinylestradiol and estrone molecules interacting with single wall carbon nanotube is presented by means of first principle calculations. The structural properties, binding energy, charge transfer, and electronic properties were calculated and analyzed to characterize the effect of interaction of 17α-ethinylestradio
J. Braz. Chem. Soc.. Publicado em: 2020-04
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12. Well Defined Rich Electronic Structure: Facile Approach for Nido-Carborane Fused Azaspirodecaniums in Water Solution
A novel bis-dumbbell shape of a multi cation around a azaspirodecanium combined with nido-carborane was prepared in a single step in good yield starting from pyrrolidine and 1,3-dichloropropane to give one compound and from piperidine and 1,4-dichlorobutane to give the other. This is the first report of an electrolyte azaspirodecanium-boron-cluster structure
J. Braz. Chem. Soc.. Publicado em: 2020-01