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Mostrando 1-12 de 56 artigos, teses e dissertações.
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1. 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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2. DFT Study of the Interaction between the Ni2+ and Zn2+ Metal Cations and the 1,2-Dithiolene Ligands: Electronic, Geometric and Energetic Analysis
Density functional theory (DFT) (B3LYP/6-311++G(d,p)) calculations of the interacting strength 1,2-dithiolene anionic ligands with the [M(OH2)4]2+ and [M(OH2)2]2+ complexes (M = Ni and Zn) were performed. Three series of ligands were studied: compounds with an aromatic ring, with an ethylene moiety and with a heterocyclic ring. The ligands have substituents
J. Braz. Chem. Soc.. Publicado em: 23/05/2019
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3. Facial Selectivity between Carbohydrates and Aromatic Amino Acids Explained by a Combination of NCI, NBO and EDA Techniques with NMR Spectroscopy
The influence of electrostatic and dispersion components of intermolecular interactions on the recognition of carbohydrates by aromatic protein residues is important for many biological processes. Interactions between glucose and galactose and aromatic moieties of tryptophan, phenylalanine and histidine were investigated through 1H nuclear magnetic resonance
J. Braz. Chem. Soc.. Publicado em: 08/04/2019
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4. Aplicação clínica do Newborn Behavioral Observation (NBO) System para caracterizar o padrão comportamental dos recém-nascidos de risco biológico e social,
Resumo Objetivo Comparar o comportamento de recém-nascidos pré-termo e a termo utilizando a Newborn Behavioral Observation e avaliar a experiência das mães em participar dessa observação. Método Estudo transversal realizado em hospital de referência para partos de risco, envolvendo mães e neonatos antes da alta hospitalar. As mães responderam ao
J. Pediatr. (Rio J.). Publicado em: 2018-06
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5. OBSERVAÇÃO DO COMPORTAMENTO NEONATAL: ADAPTAÇÃO TRANSCULTURAL DO NEWBORN BEHAVIORAL OBSERVATIONS
RESUMO Objetivo: Realizar a adaptação transcultural para a língua portuguesa brasileira dos protocolos do sistema Newborn Behavioral Observations (NBO), novo recurso para observação do comportamento do bebê e compartilhamento de informações com os pais. Métodos: Estudo metodológico de tradução e adaptação transcultural do sistema NBO, que i
Rev. paul. pediatr.. Publicado em: 30/10/2017
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6. THEORETICAL RESEARCH ON THE MULTI-CHANNEL REACTION MECHANISM AND KINETICS OF HNCS WITH OH-
We presented a theoretical study on the detailed reaction mechanism and kinetics of the HNCS molecule with the OH-. The barrierless minimum energy path and the most favorable entrance channel have been determined by study the thermodynamic and kinetic characters of the channel with low energy barrier. The B3LYP/6-311++G** method was employed for all the geom
Quím. Nova. Publicado em: 2017-10
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7. Unraveling the Role of Π - Conjugation in Thiophene Oligomers for Optoelectronic Properties by DFT/TDDFT Approach
ABSTRACT Thiophene oligomer has been investigated using DFT/TDDFT calculations with an aim to check its suitability for opto electronic applications and also to analyse the influence of π-bridge. Our results revealed that thiophene oligomers have excellent π-conjugation throughout. FMO analysis give an estimate of band gap of thiophene oligomer and further
Braz. arch. biol. technol.. Publicado em: 23/01/2017
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8. O PARADIGMA DA ESTRUTURA DO DOADOR DE PRÓTON NA FORMAÇÃO DE LIGAÇÕES DE HIDROGÊNIO: COMPLEXO C2H2···6(HF)
The DFT, QTAIM, NBO and ChelpG methods were used in a theoretical study of structural parameters, vibration stretch modes and absorption intensities, electronic properties, molecular orbital analyses and molecular topography of the heptamer C2H2···6(HF) complex. One of the great aims concerns to the studying of the proton donor structure, which is conside
Quím. Nova. Publicado em: 2016-11
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9. A FORMAÇÃO DE LIGAÇÕES DE HIDROGÊNIO π‧‧‧H, F‧‧‧H E C‧‧‧H NOS COMPLEXOS C2H2‧‧‧(HF), C2H2‧‧‧2(HF) E C2H2‧‧‧3(HF)
In this work, a theoretical study on the basis of structural, vibrational, electronic and topological parameters of the C2H2‧‧‧(HF), C2H2‧‧‧2(HF) and C2H2‧‧‧3(HF) complexes concerning the formation of π‧‧‧H, F‧‧‧H and C‧‧‧H hydrogen bonds is presented. The main difference among these complexes is not properly the interact
Quím. Nova. Publicado em: 2016-04
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10. Synthesis by coprecipitation of india-stabilized zirconia and codoping with MoO3, WO3, TaO2.5, or NbO2.5 for application as thermal barrier coatings
Coprecipitation synthesis of nanocrystalline india-stabilized zirconia with high surface area and codoping with MoO3, WO3, TaO2.5, or NbO2.5 is reported. The concentration of codopants was defined by the charge-compensating mechanism. Ethanol washing followed by azeotropic distillation and freeze drying were compared as dehydration techniques for the gels. A
Mat. Res.. Publicado em: 05/02/2016
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11. O ESTADO DA ARTE DA LIGAÇÃO DE HIDROGÊNIO
Along the historical background of science, the hydrogen bond became widely known as the universal interaction, thus playing a key role in many molecular processes. Through the available theoretical approaches, many of these processes can be unveiled on the basis of the molecular parameters of the subject intermolecular system, such as the variation of bond
Quím. Nova. Publicado em: 2015-12
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12. A INFLUÊNCIA DA LIGAÇÃO DE HIDROGÊNIO EM REAÇÕES QUÍMICAS: REAÇÃO DE PRILESCHAJEW
Theoretical analysis at the BHandHLYP/6-311++G(d,p) level of theory with the support of QTAIM calculations was used to reinvestigate the structure of an intermolecular system formed between ethylene oxide (C2H4O) and formic acid (HCO2H) after the epoxidation known as the Prileschajew reaction. Geometric and infrared vibration results revealed that HO2CH form
Quím. Nova. Publicado em: 2015-01