Time Dependent Density Functional Theory
Mostrando 1-12 de 19 artigos, teses e dissertações.
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1. 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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2. 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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3. TD-DFT Analysis of the Dissymmetry Factor in Camphor
The fact that the dissymmetry lgeb (g-factor) of camphor is large has been known for decades, and the interpretation of the observed data has also been known for a long time. However, due to the ability of quantum chemical methods to describe chiroptical phenomena more appropriately, additional approaches based on these methods have been successful employed.
J. Braz. Chem. Soc.. Publicado em: 2020-03
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4. Ligand and Solvent Effects on the Structural and Optical Properties of Au13L83+ Clusters: a Density Functional Theory Study
Density functional theory (DFT) calculations have been performed to develop a systematic structural analysis of Au13L83+, where L = SCH3, SeCH3, SCH2OCH3 and S(CH2)2NH2, in order to examine the influence of different ligands. Binding energy calculations indicate that the gold core is more stabilized by the ligand in the following sequence S(CH2)2NH2 > SCH2OC
J. Braz. Chem. Soc.. Publicado em: 04/07/2019
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5. Quantum Chemical Investigation of the Intramolecular Copigmentation Complex of an Acylated Anthocyanin
Anthocyanins are the natural plant pigments responsible for most of the red, blue and purple colors of flowers and fruit. One method of stabilization of the color of anthocyanins in nature is intramolecular copigmentation, in which a copigment molecule covalently attached to one of the sugar residues complexes with the anthocyanin cation chromophore. In the
J. Braz. Chem. Soc.. Publicado em: 2019-03
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6. Syntheses, Experimental and Theoretical Studies on Absorption/Emission Properties of Pyrazoline-Containing Aryl/Methoxynaphthyl Substituents
5-Aryl-3-(2-methoxynaphthalen-6-yl)-1-phenylpyrazoline derivatives were synthesized starting from (E)-1-(3-aryl)-(2-methoxynaphthalen-6-yl)-prop-2-en-1-one and phenylhydrazine. The compounds were characterized by 1H and 13C nuclear magnetic resonance (NMR), elemental analyses and mass spectrometry. Some compounds showed promising luminescence properties in s
J. Braz. Chem. Soc.. Publicado em: 2018-06
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7. Photophysical and Photochemical Properties and Aggregation Behavior of Phthalocyanine and Naphthalocyanine Derivatives
The photophysical and photochemical properties of phthalocyanine and naphthalocyanine with similar structures were studied in solution and with density-functional theory (DFT) computational method. The extended π-conjugated system in naphthalocyanines causes a bathochromic shift in UV-Vis, emission and excitation bands, and promotes lesser generation of sin
J. Braz. Chem. Soc.. Publicado em: 2018-06
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8. OPTOELECTRONIC PROPERTIES OF TRIPHENYLAMINE BASED DYES FOR SOLAR CELL APPLICATIONS. A DFT STUDY
Abstract: Dye-sensitized solar cells (DSSCs) based on triphenylamine (TPA) as a donor group linked with the acceptor cyanoacrylic acid electron acceptor by 2,2’-bithiophene as π-bridged (D-π-A) has been investigated by Density Functional Theory (DFT) at the B3LYP/6-311G(d,p) level of theory, to establish the conformational orientation of cyanoacrylic aci
Quím. Nova. Publicado em: 2018-02
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9. Spectroscopic Characterization of Charge Transfer Complexes of TCNE with Aromatic Amines - The First Step of Tricyanovinylation Reaction
The first step of electrophilic aromatic substitution reactions generally involves the formation of charge transfer complexes. Tetracyanoethylene (TCNE) in the presence of aromatic amines forms π-type complexes that subsequently lead to tricyanovinylation reaction. Although this kind of reaction was investigated in the past, the spectroscopic characterizati
J. Braz. Chem. Soc.. Publicado em: 2017-09
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10. Influence of the Protonatable Site in the Photo-Induced Proton-Coupled Electron Transfer between Rhenium(I) Polypyridyl Complexes and Hydroquinone
In the present work the influence of the distance of the protonatable site of different ancillary ligands to the metal center on the luminescence quenching of ReI polypyridyl complexes by hydroquinone are evaluated by means of experimental and theoretical studies. In these systems, it is expected the occurrence of proton-coupled electron transfer (PCET) reac
J. Braz. Chem. Soc.. Publicado em: 2017-09
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11. A THEORETICAL EVALUATION OF ELECTROCONDUCTIVE PROPERTIES FOR [1,2,4]-TRIAZOLE 4N-SUBSTITUTED POLYMERS
In order to evaluate a set of electrical and optical properties by using time-dependent density functional theory (TD-DFT), at level of theory B3LYP/6-31G(d), the 4N-substituted [1,2,4]-Triazole (TAZ) oligomers and substituted derivatives were studied using cyano, amino, methyl and fluoro functional groups. Additionally, specific properties were theoretic
Quím. Nova. Publicado em: 2015-06
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12. Efeito de solvente no espectro de absorção da 5-fluorouracil. Análise de diferentes procedimentos teóricos / Solvent Effect on the 5-fluorouracil absorption spectrum, Analysis od different theoretical procedures
A molécula 5-fluorouracil (5FU) é muito utilizada em tratamentos de câncer. Seu espectro de absorção é caracterizado por duas bandas de diferentes intensidades, as transições n-p* e p-p*, e seu estudo em diferentes solventes é de considerável importância para compreender a fotofísica do estado excitado. Este é o primeiro passo essencial para obt
Publicado em: 2011