Bruna Marcial

Dr. Bruna Marcial

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Research Focus & Metrics

Academic Career Length

21Years (2006-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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10 July 2012 in Journal of Computational Chemistry
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Journal Article
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Diego F. S. PaschoalDiego F. S. Paschoal
Diego F. S. Paschoal
BMBruna Marcial
Bruna Marcial
JLJuliana Fedoce Lopes
Juliana Fedoce Lopes
WAWagner B. De Almeida
Wagner B. De Almeida
Hélio Dos SantosHélio Dos Santos
Hélio Dos Santos

1 January 2010 in Química Nova
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Journal Article
Open access
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Elene Pereira MaiaElene Pereira Maia
Elene Pereira Maia
PSPriscila Silva-Caldeira
Priscila Silva-Caldeira
WAWagner Batista de Almeida
Wagner Batista de Almeida
HSHélio Ferreira dos Santos
Hélio Ferreira dos Santos
BMBruna Marcial
Bruna Marcial
WGWendell Guerra
Wendell Guerra
Tetracyclines exhibits activity to a broad range of Gram-negative and Gram-positive bacteria and this fact allied to the low toxicity, low cost, and the advantage of administration by oral route led to their indiscriminate use, which caused the appearance of bacterial resistance to these agents, wich has restricted its clinical utility, though new applications have emerged. On the other hand, the glycylcyclines, semi-synthetic products are similar to tetracyclines, which are active against many bacteria resistant to tetracycline and other classes of antibiotics. The purpose of this paper is to give an overview of this important class of antibiotics focusing on its coordination chemistry and possible applications

9 November 2012 in The Journal of Physical Chemistry B
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Journal Article
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BMBruna Marcial
Bruna Marcial
Sergio F. SousaSergio F. Sousa
Sergio F. Sousa
IBIngrid L. Barbosa
Ingrid L. Barbosa
Hélio Dos SantosHélio Dos Santos
Hélio Dos Santos
MRMaria Ramos
Maria Ramos

20 December 2019 in Materials
Verified
Journal Article
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VOVytor Oliveira
Vytor Oliveira
BMBruna Marcial
Bruna Marcial
FMFrancisco Machado
Francisco Machado
Elfi KrakaElfi Kraka
Elfi Kraka
Incorporation of a metal center into halogen-bonded materials can efficiently fine-tune the strength of the halogen bonds and introduce new electronic functionalities. The metal atom can adopt two possible roles: serving as halogen acceptor or polarizing the halogen donor and acceptor groups. We investigated both scenarios for 23 metal–halogen dimers trans-M(Y2)(NC5H4X-3)2 with M = Pd(II), Pt(II); Y = F, Cl, Br; X = Cl, Br, I; and NC5H4X-3 = 3-halopyridine. As a new tool for the quantitative assessment of metal–halogen bonding, we introduced our local vibrational mode analysis, complemented by energy and electron density analyses and electrostatic potential studies at the density functional theory (DFT) and coupled-cluster single, double, and perturbative triple excitations (CCSD(T)) levels of theory. We could for the first time quantify the various attractive contacts and their contribution to the dimer stability and clarify the special role of halogen bonding in these systems. The largest contribution to the stability of the dimers is either due to halogen bonding or nonspecific interactions. Hydrogen bonding plays only a secondary role. The metal can only act as halogen acceptor when the monomer adopts a (quasi-)planar geometry. The best strategy to accomplish this is to substitute the halo-pyridine ring with a halo-diazole ring, which considerably strengthens halogen bonding. Our findings based on the local mode analysis provide a solid platform for fine-tuning of existing and for design of new metal–halogen-bonded materials.

1 October 2006 in Journal of Inorganic Biochemistry
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Journal Article
Closed access
HSHélio F. Dos Santos
Hélio F. Dos Santos
BMBruna Marcial
Bruna Marcial
CMCarolina F. De Miranda
Carolina F. De Miranda
LCLuiz Antônio S. Costa
Luiz Antônio S. Costa
WAWagner B. De Almeida
Wagner B. De Almeida

7 April 2014 in Supramolecular Chemistry
Verified
Journal Article
Closed access
GFGilson Rodrigues Ferreira
Gilson Rodrigues Ferreira
BMBruna Marcial
Bruna Marcial
HGHumberto Costa Garcia
Humberto Costa Garcia
FFFabiano R.L. Faulstich
Fabiano R.L. Faulstich
HSHélio F. Dos Santos
Hélio F. Dos Santos
LOLuiz Fernando Cappa de Oliveira
Luiz Fernando Cappa de Oliveira
In this study, experimental techniques including Raman, infrared and X-ray crystal diffraction, as well as quantum chemistry calculations, are used to investigate two new azo dyes supramolecular complexes: 1-phenylazo-2-naphthol (Sudan I) with nickel(II) ion and 1-(2,4-xylylazo)-2-naphthol (Sudan II) with copper(II) ion. The crystallographic structures have been solved for bis-1-(pheny-l-azo)-2-naphtholatenickel(II) and bis-1-(2,4-xylylazo)-2-naphtholatecopper(II) complexes, revealing the presence of supramolecular interactions, such as the centroid–centroid π-stacking interactions and CH…π hydrogen interactions. These weak intermolecular interactions appear to play an important role on the crystal structure stability for both compounds. Density functional theory calculations at B3LYP/6-311++G(d,p) level were performed in order to help understanding such molecular interactions and to assign the vibrational spectra. The experimental and theoretical data have allowed the analysis of the packing forces, revealing charge accumulation at key molecular regions.