Density Functional Theory
Mostrando 13-24 de 269 artigos, teses e dissertações.
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13. 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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14. Intercalation of Apocarotenoids from Annatto (Bixa orellana L.) into Layered Double Hydroxides
Synthetic conditions were evaluated to intercalate norbixin into layered double hydroxides (LDH). Norbixin was isolated from a hydrosoluble commercial annatto extract. LDH samples comprising M2+/Al3+ (M = Mg, Zn) were synthesized by coprecipitation and characterized by X-ray diffraction, thermal analysis coupled to mass spectrometry, vibrational spectroscopi
J. Braz. Chem. Soc.. Publicado em: 2020-11
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15. 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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16. 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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17. 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
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18. SOCIOLOGIA SAGRADA
Benzbromarone (BZB) is a drug that has diuretic activity and is used in the gout treatment. Its therapeutic efficiency is decreased by its low water solubility (11.8 mg L-1) and highly hydrophobic aspect (logP 2.7), which are responsible for affecting its intestinal absorption and bioavailability. BZB inclusion complex (IC) aims at increasing the drug solubi
Sociol. Antropol.. Publicado em: 2020-08
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19. Preparation and Characterization of the β-Cyclodextrin Inclusion Complex with Benzbromarone
Benzbromarone (BZB) is a drug that has diuretic activity and is used in the gout treatment. Its therapeutic efficiency is decreased by its low water solubility (11.8 mg L-1) and highly hydrophobic aspect (logP 2.7), which are responsible for affecting its intestinal absorption and bioavailability. BZB inclusion complex (IC) aims at increasing the drug solubi
J. Braz. Chem. Soc.. Publicado em: 2020-08
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20. Understanding Solvent/Bixin Interactions by Raman Spectroscopy
In this work, Raman spectroscopy and density functional theory (DFT) calculations have been used in order to understand the nature of the interaction between the carotenoid bixin and organic solvents with dielectric constant varying from ca. 2 (toluene) to ca. 47 (dimethyl sulfoxide). Raman shifts registered for the main carotenoid marker band, the C=C stret
J. Braz. Chem. Soc.. Publicado em: 2020-07
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21. 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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22. 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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23. 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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24. Crystal Structure and 1H NMR Experimental and Theoretical Study of Conformers of 5-Methyl-1-(4’-methylphenylsulfonylamino)-1H-[1,2,3]-triazole-4-carboxylic Acid Ethyl Ester and 5-Methyl-1-(phenylsulfonylamino)-1H-[1,2,3]-triazole-4-carboxylic Acid Ethyl Ester
We reported experimental and theoretical investigation of conformers of 1,2,3-triazole derivatives, substances of exclusively synthetic origin, subject of extensive studies, because of several biological properties, such as antiviral, antimicrobial and antileishmaniasis. We reported molecular/supramolecular X-ray structures of antiophidian compounds I and II
J. Braz. Chem. Soc.. Publicado em: 2020-05