Molecular Orbital Calculations
Mostrando 1-12 de 71 artigos, teses e dissertações.
-
1. GRAPHEN-PHENYL-NH2 AS NANOCARRIER: A DENSITY FUNCTIONAL THEORY STUDY
Recently, graphene and modified graphene as one of the most suitable and the most important carbon nanomaterials have been introduced for drug delivery. In this paper, we have studied the binding characteristics of the EDC-NHS cross-linking process of graphene-phenyl-NH2 and 5-aminolevulinic acid (ALA) drug in both gas and solvent phases by density functiona
Química Nova. Publicado em: 2022
-
2. 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
-
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
-
4. 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
-
5. Synthesis, Characterization and Conformational Analysis of Two Novel 4(1H)‑Quinolinones
Quinolinones are a class of organic compounds known as alkaloids found in several plants and also can be synthesized. Their large use in therapies regards their wide biological potential like antitumor, psychiatric and neurological agents. Two substances were structurally characterized: (E)-3-(2-nitrobenzylidene)-2-(4-methoxyphenyl)-1-(phenylsulfonyl)-2,3-di
J. Braz. Chem. Soc.. Publicado em: 2020-01
-
6. ESTUDO ELETRÔNICO DA REATIVIDADE DA 8-HIDROXIQUINOLINA SUBSTITUÍDA FRENTE AO SÍTIO DE LIGAÇÃO DO PEPTÍDEO β-AMILOIDE AO ÍON ZINCO
In this work, density functional theory (DFT) was used to study the caused effect on reactivity of 8-hydroxyquinoline (8-HQ) by substituent groups (-H, -CH3, -OCH3, -Cl and -NO2) on different positions of the 8-HQ structure. DFT was also used to obtain the electronic profile of β-amyloid peptide (Aβ) bind site to Zinc. The energies and absolute hardness (�
Quím. Nova. Publicado em: 21/10/2019
-
7. SYNTHESIS, ELECTRONIC AND SPECTRAL PROPERTIES OF NEW 1,3,4-THIADIAZOLE COMPOUNDS AND THE SPECTRAL ANALYSIS OF THEIR CONFORMERS USING DENSITY FUNCTIONAL THEORY
In this study, new 1,3,4-thiadiazole compounds were synthesised and characterised by FT-IR, 1H-NMR, UV-vis spectroscopy and elemental analysis, Furthermore, the relationship between the electronic and spectral data of the 16 conformers of each compound was investigated by theoretical calculations; the theoretical data were compared with the experimental resu
Quím. Nova. Publicado em: 2019-02
-
8. 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
-
9. DISEÑO Y CARACTERIZACIÓN TEÓRICA DE MATERIALES FOTOACTIVOS EFICIENTES BASADOS EN DERIVADOS DE NAFTOPIRROL Y DE NAFTOTIOFENO PARA CELDAS SOLARES ORGÁNICAS
In this research we have designed electron donors D-π-A type containing two different π fragments to obtain naphthopyrrole (D-NPR-A) and naphthotiophene (D-NTP-A) derivatives, proposed for the use in organic bulk hetero-junction (BHJ) solar cells (OSCs). These derivatives were characterized by DFT and TD-DFT calculations. For all the electron donors the an
Quím. Nova. Publicado em: 2016-08
-
10. Estudos eletroanalíticos e mecanísticos de cetoconazol utilizando eletrodo sólido de amálgama de prata(p-AgSAE) / Electroanalytical and mechanistic studies of ketoconazole using solid electrode of silver amalgam (p-AGSA)
The aim of this work was to study the electrochemical behavior of antifungal ketoconazole on polished Silver Solid Amalgam Electrode (p-AgSAE).The study began with the evaluation of the best electrolyte for ketoconazole (KC) electrochemical reduction and the BrittonRobinson buffer solution at pH 12 was selected as the best support electrolyte. In the followi
Publicado em: 2010
-
11. Modelo molecular para o magnetismo em ferro, cobalto e nÃquel
We have proposed a molecular model to magnetism in Fe, Co e Ni. To we carried through molecular orbital ab initio calculations using the density functionals UB3LYP, UBLYP, UBHLYP, UBP86, UBP386, UB3PW91, PBE1PBE e LSDA. We, also use the methods UHF, CIS and MP4. The basis used were 6-311G(d,p), LanL2DZ e LanL1mb. The computacional calculations mention the st
Publicado em: 2009
-
12. Estudo da desativação do agente VX usando o MgO por cálculos ab initio
The organophosphates are used in industry, in the fields of dyes, varnishes, artificial leather, electrical insulation, waterproofing, plastics, oil additives and solvents, are also used in medicine to treat diseases such as glaucoma, in the household and in agriculture are applied as insecticides and pesticides. Besides these various civilian facilities, th
Publicado em: 2009