Dft
Mostrando 13-24 de 442 artigos, teses e dissertações.
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13. SYNTHESIS, CHARACTERIZATION, DFT MODELING AND IN VITRO ANTIMYCOBACTERIAL ACTIVITY ASSAYS OF A SILVER(I)-ISONIAZID COMPLEX
In the present work, a silver(I) complex with the antimycobacterial drug isoniazid (inh) is described. Elemental and thermogravimetric analyses confirmed a 1:1 metal:ligand ratio for the silver-isoniazid (Ag-inh) complex with molecular composition AgC6H7N3O·NO3. Infrared (IR) analysis suggests a bidentate coordination of isoniazid to silver by the nitrogen
Quím. Nova. Publicado em: 2021-03
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14. Synthesis, Spectroscopic Characterization, DFT Calculations and Preliminary Antifungal Activity of New Piperine Derivatives
Four new piperine derivatives, PC1-PC4, were synthesized, and their structures were fully characterized by infrared (IR) and 1H and 13C nuclear magnetic resonance (NMR) spectroscopies. Quantum chemical calculations were performed using density functional theory (DFT) with the B3LYP-D3/6-31G(d,p) and 6-311+G(2d,p) basis sets. Electronic properties, such as th
J. Braz. Chem. Soc.. Publicado em: 2021-03
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15. Deglutição na variante comportamental da demência frontotemporal
RESUMO Introdução: Os problemas na situação de alimentação e deglutição podem ocorrer com a progressão da variante comportamental da demência frontotemporal (DFT-vc) e alterar as fases antecipatória e preparatória oral da deglutição. Objetivo: Caracterizar os problemas de deglutição e a situação de alimentação de pacientes com DFT-vc
Arq. Neuro-Psiquiatr.. Publicado em: 2021-01
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16. INSIGHT INTO THE CONFORMATIONAL SPACE OF N-BENZYL-N-(FURAN-2-YLMETHYL)ACETAMIDE BY NMR SPECTROSCOPY AND DFT CALCULATIONS
In this study, the conformational behavior of N-benzyl-N-(furan-2-ylmethyl) acetamide in chloroform was addressed by using a combined experimental/theoretical strategy using NMR spectroscopy and quantum chemical calculations. The 1H and 13C one-dimensional NMR spectra, as well as the two-dimensional HSQC-DEPT and HMBC-DEPT NMR spectra, evinced the presence o
Quím. Nova. Publicado em: 2021-01
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17. POLÍMERO DE IMPRESSÃO MOLECULAR PARA O TIACLOPRIDO: UMA INVESTIGAÇÃO TEÓRICA
Thiacloprid (TCP) is a synthetic insecticide, belonging to the class of neonicotinoids (NNCs), which present potential damages to the environment, biodiversity and human health, being necessary its constant monitoring. In this sense, molecularly imprinted polymers (MIPs) have been shown as an excellent alternative for the separation science, since they can r
Quím. Nova. Publicado em: 2020-12
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18. Where’s the Spin? A DFT Study of Mixed-Valence Cyanide-Bridged Ruthenium Polypyridines
This article discusses the use of density functional theory (DFT) calculations in classifying and characterizing bimetallic ruthenium mixed-valence systems in terms of their electronic localization/delocalization degree. A standard B3LYP/LanL2DZ methodology including integral equation formalism-polarizable continuum model (IEF-PCM) solvent model is evaluated
J. Braz. Chem. Soc.. Publicado em: 2020-11
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19. Mackie B. Corra para ser feliz: como a corrida salvou minha vida. Rio de Janeiro: Harper Collins; 2019.
This article discusses the use of density functional theory (DFT) calculations in classifying and characterizing bimetallic ruthenium mixed-valence systems in terms of their electronic localization/delocalization degree. A standard B3LYP/LanL2DZ methodology including integral equation formalism-polarizable continuum model (IEF-PCM) solvent model is evaluated
Ciênc. saúde coletiva. Publicado em: 2020-11
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20. Heterostructured Langmuir-Blodgett Films of Ruthenium Bipyridine with 1,3,4-Naphthooxadiazole-Derived Amphiphile Complex as a Charge Storage Electrode
The molecular control in Langmuir-Blodgett (LB) films may be exploited in charge storage electrodes provided a suitable choice of molecular architecture and components is made. In this paper, we employed a naphtyl-1,3,4-oxadiazole amphiphile (NFT1) and its complex [Ru(bpy)2NFT1]PF6 (RuNFT1) (bpy = 2,2’-bipyridine) in heterostructured LB films in a proof-of
J. Braz. Chem. Soc.. Publicado em: 2020-11
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21. Theoretical Calculations on the Mechanism of Hydrogenation of Diphenylacetylene over Pdn (n = 1-4) Clusters
Diphenylacetylene (DPA) is a precursor of stilbene and benzil, and reduction of DPA or its derivatives with metallic reagents is both an old and contemporary topic of research. By means of density function theory (DFT) calculations, a detailed investigation of the mechanism of the hydrogenation of DPA over Pd clusters was carried out at the molecular level.
J. Braz. Chem. Soc.. Publicado em: 2020-10
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22. Genética das demências: percepção a partir da América Latina
RESUMO. A doença de Alzheimer (DA) e a demência frontotemporal (DFT) são distúrbios neurodegenerativos que causam uma sobrecarga significativa para pacientes e cuidadores. Em 2050, o número de pessoas com demência na América Latina aumentará 4 vezes. Uma compreensão profunda dos fatores genéticos relevantes da DA e da DFT é fundamental para enfren
Dement. neuropsychol.. Publicado em: 2020-09
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23. Polyurethanes Obtained by Reacting 1,6-HDI with Monoglycerides from Babassu Oil: A DFT Study
This is a density functional theory (DFT)-based (M06) study on the polyurethane formation from 1,6-hexamethylenediisocyanate (1,6-HDI) reacting with the monoacylglycerol obtained from the babassu oil. As the lauric acid is the most abundant fatty acid in the vegetable oil, the 2-monolaurin was chosen to scrutinize the polyurethane formation. An analysis of t
J. Braz. Chem. Soc.. Publicado em: 2020-09
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24. Mechanistic Investigation of DBU-Based Ionic Liquids for Aza-Michael Reaction: Mass Spectrometry and DFT Studies of Catalyst Role
1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU)-based ionic liquids (ILs) has exhibited a high catalytic activity in the aza-Michael reactions compared to conventional catalysts and with imidazole-based ILs. In the present work DBU-based ILs showed high catalytic potential for aza-Michael addition of aromatic amines to 2-cyclohexen-1-one under solvent-free conditio
J. Braz. Chem. Soc.. Publicado em: 2020-09