Theoretical Calculations
Mostrando 1-12 de 385 artigos, teses e dissertações.
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1. Nicotine as a Catalyst for Chlorination Promoted by Hypochlorous Acid: Experimental and Theoretical Studies
There is robust evidence of the hypochlorous acid (HClO)-mediated damage in biomolecules, and nicotine boosts the chlorination potency of HClO. We present experimental and theoretical evidence of the mechanism by which nicotine catalyzes the chlorination of pyranine. The rate constants for chlorination of pyranine by HClO were measured in the presence (5.3 �
Journal of the Brazilian Chemical Society. Publicado em: 2023
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2. A New Synthetic Route and Comprehensive Topological Study of a Benzimidazole Derivative
Benzimidazole and its derivatives are molecules that have diverse biological properties, therefore we synthesized and studied a new benzimidazole to understand their physical/chemical properties. The compound was obtained through a new synthetic route, using graphite oxide, in the absence of solvent, with crystalline packaging supported by C-H…N and C-H…
Journal of the Brazilian Chemical Society. Publicado em: 2022
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3. 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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4. SYNTHESIS OF GLYCEROL-FLUORINATED TRIAZOLE DERIVATIVES AND EVALUATION OF THEIR FUNGICIDAL ACTIVITY
The control of fungal species in agriculture is mainly conducted with the use of contact or systemic fungicides. However, environmental and human health concerns and increased resistance of fungal species to existing fungicides have increased the pressure on researchers to find new active ingredients for fungal control which present low toxicity to non-targe
Química Nova. Publicado em: 2022
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5. Synergy between Experimental and Theoretical Investigations Reveals the Anti‑Corrosion Efficiency of Imine-Chalcones
The inhibitory action of three imine-chalcones on carbon steel corrosion in HCl was investigated by theoretical and experimental methods. Quantum descriptors were calculated at the conductor-like polarizable continuum model (CPCM)-Becke-3 Parameter-Lee-Yang-Parr (B3LYP)-D3/def2-TZVPP level allowing the prediction of efficiency inhibition ranking. Electrochem
J. Braz. Chem. Soc.. Publicado em: 2021-08
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6. Study of the CuII Affinity by Three Chelating Agents of Biological Interest: TPEN, TRIEN and Et2DTC
Copper is an important micronutrient, and it is present in some protein structures, as well as participate in several important biological processes. Due to its importance, some ligands are used and studied like carriers of copper in the biological systems. This work has investigated the affinity of CuII by three ligands of biological interest: N, N, N, N’
J. Braz. Chem. Soc.. Publicado em: 2021-04
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7. Narcissism, risk and uncertainties: analysis in the light of prospect and fuzzy-trace theories
Abstract Purpose This study aims to analyze the relationship between the nonpathological traits of narcissism and decisions under conditions of uncertainty and risk in light of the prospect (PT) and fuzzy-trace theories (FTT). Design/methodology/approach This paper conducted an empirical-theoretical study with 210 Brazilian academics from the business area
RAUSP Manag. J.. Publicado em: 2021-03
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8. THEORETICAL INVESTIGATIONS ON DETONATION PERFORMANCE AND STABILITY OF THE DIFLUOROAMINO-PRISMANE DERIVATIVES
The difluoroamino derivatives of prismane were designed and calculated at the B3LYP/6-311G** level. The detonation performances, as well as the band gap, were investigated to look for high energy density compounds. Our calculations showed that difluoroamino group is an effective substitute group for increasing density and heats of formation. All compounds ha
Quím. Nova. Publicado em: 2021-02
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9. Theoretical Study of the Reactivity of Phenyl Radicals Toward Enol Acetates
Arylation reactions are an important class of reactions and allow the synthesis of natural and synthetic products. Despite the efficient, but high cost and toxic methodologies involving transition metals, radical arylations have gained importance after the advent of photoredox catalysis. Arylation of enol acetates is an important tool for obtaining aryl keto
J. Braz. Chem. Soc.. Publicado em: 2021-02
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10. Mitral Valve Replacement with Regent Aortic Valve in Severe Mitral Stenosis
Arylation reactions are an important class of reactions and allow the synthesis of natural and synthetic products. Despite the efficient, but high cost and toxic methodologies involving transition metals, radical arylations have gained importance after the advent of photoredox catalysis. Arylation of enol acetates is an important tool for obtaining aryl keto
Int. J. Cardiovasc. Sci.. Publicado em: 2021-02
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11. 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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12. 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