Molecular Geometric
Mostrando 1-12 de 77 artigos, teses e dissertações.
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1. 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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2. 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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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
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4. In silico Risk Assessment Studies of New Psychoactive Substances Derived from Amphetamines and Cathinones
The amount and variety of new psychoactive substances (NPS) are expanding, and there are difficulties in assessing their risks. In this regard, in silico methods are potentially useful to predict NPS properties faster and at a lower cost. In this work a quantitative structure-activity relationship (QSAR) model was used to verify the risk of drugs derived fro
J. Braz. Chem. Soc.. Publicado em: 2020-05
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5. Severe Outbreak of Avian Encephalomyelitis in Laying Hens in Northeastern Brazil
ABSTRACT This paper describes the epidemiological, clinical and pathological aspects of an avian encephalomyelitis (AE) outbreak in commercial laying hens in Northeastern Brazil. The disease affected 23,409 layers (from day one until 100 weeks) leading to mortality of 16.5% (5,049/30,600) of the flock. Twenty laying hens were clinically examined, and blood s
Braz. J. Poult. Sci.. Publicado em: 19/08/2019
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6. Synthesis, Antimicrobial Activity and Structure-Activity Relationship of Some 5-Arylidene-thiazolidine-2,4-dione Derivatives
Derivatives of the thiazolidine-2,4-dione core represent a heterocyclic class with several correlated properties. In this context, the synthesis of structural analogues of these bioactive substances becomes attractive in the field of medicinal chemistry. These analogues act as antimicrobial agents against Gram-positives pathogens. The present work aimed to s
J. Braz. Chem. Soc.. Publicado em: 2019-01
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7. VALIDATION OF COMPUTATIONAL METHODS APPLIED IN MOLECULAR MODELING OF CAFFEINE WITH EPITHELIAL ANTICANCER ACTIVITY: THEORETICAL STUDY OF GEOMETRIC, THERMOCHEMICAL AND SPECTROMETRIC DATA
Models validation in QSAR, pharmacophore, docking, and others, can ensure the accuracy and reliability of future predictions in design and selection of molecules with biological activity. In these study, the caffeine molecule was optimized using Hartree-Fock (HF) and Density Functional Theory (DFT/B3LYP) methods, with seven basis sets. Linear correlation dat
Quím. Nova. Publicado em: 2018-07
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8. The Influence of Methoxy and Ethoxy Groups on Supramolecular Arrangement of Two Methoxy-chalcones
The structures of two methoxylated chalcones, namely (E)-1-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one and (E)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one, reveal the effect of the inclusion of the methoxyl and ethoxyl substituents of the conformation on methoxy-chalcone. Structural comparative study between two chalcones was done i
J. Braz. Chem. Soc.. Publicado em: 2017-11
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9. ESTRUTURAS DE FULERENOS: ESTABELECENDO INTERFACES NO ENSINO DE MATEMÁTICA E QUÍMICA EM NÍVEL SUPERIOR
The objective of this paper is to study fullerene geometry properties and attempt to stablish a dialogue between the teaching of mathematics and chemistry concepts using hands-on cardboard geometric models, in classroom, in order to facilitate the understanding of fullerene structures. This approach to the study of such molecules represents a unique opportun
Quím. Nova. Publicado em: 2017-09
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10. ESTUDIO COMPUTACIONAL DE LA INTERACCIÓN N∙∙∙C EN SISTEMAS MOLECULARES (R)NN-CO2 (N=1,2,3)
The structures and molecular interactions of (R)nN-CO2 complexes of amines and CO2 in the gas phase were computationally studied by using ab-initio methods and quantum theory of atoms in molecules (QTAIM). The analysis of the electrostatic potential showed that the interaction N∙∙∙C present in this type of aggregates is favored by the potential differe
Quím. Nova. Publicado em: 2017-09
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11. 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
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12. Response paper: Morphometric article by Mejía et al. 2015 alluding genera Herichthys and Nosferatu displays serious inconsistencies
ABSTRACT In the present response paper, the article entitled "Morphometric variation of the Herichthys bartoni (Bean, 1892) species group (Teleostei: Cichlidae): How many species comprise H. labridens (Pellegrin, 1903)?" by Mejía et al . 2015 is critically reviewed. The current review pinpoints some of the more conspicuous conceptual inconsistencies and fun
Neotrop. ichthyol.. Publicado em: 2015-12