Navegando por Autor "Oliveira, Guilherme Roberto de"
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Item A new synthetic route and comprehensive topological study of a benzimidazole derivative(2022) Silva, Vitor Santos; Naves, Raquel Ferreira; Bortoluzzi, Adailton João; Faria, Eduardo Coelho da Mata; Magalhães, Aline da Silva; Oliveira, Guilherme Roberto de; Alonso, Christian Gonçalves; Napolitano, Hamilton BarbosaBenzimidazole 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…π interactions. According to the frontier molecular orbitals, the compound is kinetically stable while the molecular electrostatic potential map confirms the site of molecular interactions involving nitrogen atoms and the π-system. This comprehensive study on synthesis, structural description and theoretical calculations can support ongoing studies in pharmaceutical science.Item Atividade antibacteriana e quantificação de cloridrato de polihexametileno biguanida (P.H.M.B) em tecidos musculares e vísceras de frangos(Antônio Henrique Garcia, 1997-06) Mesquita, Albenones José de; Lage, Moacir Evandro; Oliveira, Guilherme Roberto de; Prado, Cristiano SalesTriais were carried 0111 in order to check 0111 the viability of polyhexamethylene bignanide hydrochloride in the control of pathogenic and degenerating bacteria in can:ass of chicken, as well as a spectrophotometric monitoring of the residual content of this polymer in the carcasses and víscera of chicken quenched with biguanid. The sanitizing power of this substance was high, although the previo11s analysis point out to the inefficacy of the residual monitoring method, due to the action of interferings.Item Genotoxicity and cytotoxicity evaluation of the neolignan analogue 2-(4-nitrophenoxy)-1phenylethanone and its protective effect against DNA damage(2015-11) Hanusch, Alex Lucas; Oliveira, Guilherme Roberto de; Sabóia-Morais, Simone Maria Teixeira de; Machado, Rafael Cosme; Anjos, Murilo Machado dos; Lee, Chen ChenNeolignans are secondary metabolites found in various groups of Angiosperms. They belong to a class of natural compounds with great diversity of chemical structures and pharmacological activities. These compounds are formed by linking two phenylpropanoid units. Several compounds that have ability to prevent genetic damage have been isolated from plants, and can be used to prevent or delay the development of tumor cells. Genetic toxicology evaluation is widely used in risk assessment of new drugs in preclinical screening tests. In this study, we evaluated the genotoxicity and cytotoxicity of the neolignan analogue 2-(4- nitrophenoxy)-1-phenylethanone (4NF) and its protective effect against DNA damage using the mouse bone marrow micronucleus test and the comet assay in mouse peripheral blood. Our results showed that this neolignan analogue had no genotoxic activity and was able to reduce induced damage both in mouse bone marrow and peripheral blood. Although the neolignan analogue 4NF was cytotoxic, it reduced cyclophosphamide-induced cytotoxicity. In conclusion, it showed no genotoxic action, but exhibited cytotoxic, antigenotoxic, and anticytotoxic activities.Item Growth and characterization of a new chlorine substituted chalcone: a third order nonlinear optical material(2020) Ribeiro, Ítalo Nuta; Paula, Renata Layse Gonçalves de; Wenceslau, Patricia Rafaella Santana; Fernandes, Fernanda de Sousa; Duarte, Vitor Santos; Vaz, Wesley Fonseca; Oliveira, Guilherme Roberto de; Valverde, Clodoaldo; Napolitano, Hamilton Barbosa; Baseia, BasilioIn this present study, the structural, molecular, electronic, thermal studies, and the nonlinear optical (NLO) properties of a newly synthesized chalcone derivative 3-(2-chloro-phenyl)-1-[3-(2-oxo-2-phenyl-ethoxy)-phenyl]-propan-1-one (CPPO) were performed. The molecular structure of titled compound was described by single crystal X-ray diffraction, nuclear magnetic resonance spectroscopy (1H and 13C NMR) and thermal analysis (TGA-DTG analysis). The supramolecular arrangement in solid state was confirmed by Hirshfeld surface analysis and 2D-fingerprint plots. The CPPO compound was crystallized on non-centrosymmetric monoclinic space group P21 and the supermolecule approach (SM) at DFT/CAM-B3LYP/6-311++G(d,p) level was used to analyze the nonlinear optical properties in crystalline environment. The total moment of dipole, the averages of linear polarizability and first and second hyperpolarizabilities, linear refractive index and the third-order nonlinear susceptibility were calculated as function of the electric field frequency. The -value of the CPPO crystal at 532 nm is 266 times greater than the experimental result of organic crystal (2E)-1-(3-bromophenyl)-3-[4(methylsulfanyl)phenyl]prop-2-en-1-one [1], demonstrating that CPPO crystal has good potential for use as NLO material.Item Insights into chalcone analogues with potential as antioxidant additives in diesel–biodiesel blends(2022) Borges, Igor Dalarmelino; Faria, Eduardo Coelho da Mata; Custodio, Jean Marcos Ferreira; Duarte, Vitor Santos; Fernandes, Fernanda de Sousa; Alonso, Christian Gonçalves; Silva, Valter Henrique Carvalho; Oliveira, Guilherme Roberto de; Napolitano, Hamilton BarbosaBiodiesel production is one of the promising strategies to reduce diesel consumption and an important contribution to climate change. However, biodiesel stability remains a challenging problem in biofuel use in the global energy matrix. In this context, organic additives have been investigated to minimize these problems and reduce harmful emissions to comply with fuel requirement standards. In this study, we discuss a comprehensive structural description, a behavior of B15 [85% volume of diesel and 15% volume of biodiesel (B100)] stability in the presence of antioxidants (chalcone analogues), and a theoretical calculation to pave the way for clarifying and expanding the potential of title compounds as an antioxidant additive for diesel–biodiesel blends. Finally, a systematic description of the oxidation stability was undertaken using a specialized machine learning computational pySIRC platform.Item Insights on sustainable fuels: a new benzimidazole derivative with potential as a diesel-biodiesel blend additive(2023) Duarte, Vitor Santos; Naves, Raquel Ferreira; Bortoluzzi, Adailton João; Faria, Eduardo Coelho da Mata; Magalhães, Aline da Silva; Mori, Vânia; Alonso, Christian Gonçalves; Oliveira, Guilherme Roberto de; Napolitano, Hamilton BarbosaBiodiesel is an important fuel in the energy industry with recurrent durability and stability problems. The use of molecular-based technologies to preserve the physicochemical properties of diesel-biodiesel blend is a promising path on additive studies. To minimize oxidative stability problems and get insights into the additive structural features, we evaluated a new benzimidazole derivative as a potential additive for diesel-biodiesel blends. In the study, an extensive structural description and supramolecular topological analysis, besides theoretical calculations to understand specific physicochemical properties related to oxidative stability when added to biofuel, were carried out. Also, the synthesis of the title compound in the presence of graphite oxide shows a sustainable synthetic route, and the supramolecular arrangement has only C–H···O and C–H···π interactions that are related to antibacterial and antioxidant activity. The new benzimidazole derivative structure has two alkoxy groups in the para position of the aromatic ring acting as electron-donating substituents – desirable conformations for antioxidant activity. The energy of 640.99 kJ/mol in the Frontier Molecular Orbitals indicates high kinetic stability and the oxidative stability in the diesel-biodiesel blend (B20) was 26.3 h (better than commercial additives). The obtained results indicate the potential of benzimidazole derivative as a diesel-biodiesel blend additive.Item Modulating effect of a hydroxychalcone and a novel coumarin–chalcone hybrid against mitomycin-induced genotoxicity in somatic cells of Drosophila melanogaster(2022) Véras, Jefferson Hollanda; Vale, Camila Regina do; Lima, Débora Cristina da Silva; Anjos, Murilo Machado dos; Valeze, Aline Bernardes; Moraes Filho, Aroldo Vieira de; Silva, Carolina Ribeiro e; Oliveira, Guilherme Roberto de; Noda Pérez, Caridad; Lee, Chen ChenChalcones are aromatic compounds found in plants or obtained by synthetic methods. These compounds and their derivatives have been proven to be responsible for a variety of pharmacological properties, including anti-inflammatory and anticancer activities. A second interesting class of compound are coumarins which comprises a large class of molecules derived from phenolic compounds found mainly in plants, exhibiting multiple biological activities such as antioxidant and anti-tumoral properties. Due to the relevance of these compounds, this study aimed to investigate the genotoxic/antigenotoxic effects of the chalcone (E)-1-(2-hydroxyphenyl)-3-(4-methylphenyl)-prop-2-en-1-one (2HMC) and the coumarin–chalcone hybrid [7-methoxy-3-(E)-3-(3,4,5-trimethoxyphenyl)acryloyl-2H-cromen-2-one] (4-MET) using the somatic mutation and recombination test (SMART) in Drosophila melanogaster. To assess the mutagenic and recombinogenic activities, larvae derived from standard and high bioactivation crosses were treated with different concentrations of 2HMC (10, 50, 100 and 400 µg/mL) or 4-MET (5, 50, 100 and 400 µg/mL) for 48 h. Dimethylsulfoxide (DMSO, 0.5%) was the negative control group. The anti-recombinogenic and antimutagenic activities were assessed using larvae from both crosses co-treated with the same concentrations of 2HMC or 4-MET and mitomycin C (MMC, 0.05 mM). SMART revealed no mutagenic or recombinogenic effects since no significant increase of any category of mutant spots was observed (p > 0.05). However, both compounds reduced the frequency of all spots induced by MMC showing antimutagenic and anti-recombinogenic activities in D. melanogaster cells from both crosses. We suggest that the antimutagenic and anti-recombinogenic activities observed in our study may have been a result of the antioxidant activity of 2HMC and 4-MET.Item Molecular structure of hybrid imino-chalcone in the solid state: x-ray diffraction, spectroscopy study and third-order nonlinear optical properties(2019) Custodio, Jean Marcos Ferreira; Santos, Florisberto Garcia dos; Vaz, Wesley Fonseca; Cunha, Carlos Eduardo Peixoto da; Silveira, Rafael Gomes da; Anjos, Murilo Machado dos; Campos, Carlos Eduardo Maduro de; Oliveira, Guilherme Roberto de; Martins, Felipe Terra; Silva, Cameron Capeletti da; Valverde, Clodoaldo; Baseia, BasilioA comprehensive structural study of the compound (2E)-1-((E)-4-(4-methoxybenzylideneamino)phenyl)-3-(4-methoxyphenyl)prop-2-en-1-one was carried out in this work. Single crystal X-ray diffraction (SCXRD), X-ray powder diffraction (XRPD), NMR, Raman and Infrared spectroscopies, and DFT calculations were performed for characterization of this iminochalcone hybrid. Intermolecular interactions were described by Hirshfeld surface analysis derived from crystal structure. Reactivity and intramolecular charge transfer were investigated using the frontier molecular orbitals and molecular electrostatic potential. In addition, we have calculated the Nonlinear Optical Properties at the CAM-B3LYP/6–311+g(d) level of theory in the presence of different solvents (gas-phase, acetone, chloroform, dichloromethane, dimethyl sulfoxide, ethanol, methanol, and water), being found meaningful NLO parameters for our compound. At last, there is a good agreement between calculated and experimental IR spectrum, allowing the assignment of some of normal vibrational modes of the iminochalcone hybrid.Item Nb2O5 supported catalysts for cross-coupling reactions(2020) Souza, Guilherme Botelho Meireles de; Ribeiro, Thiago Soares Silva; Mourão, Lucas Clementino; Pereira, Mariana Bisinotto; Leles, Maria Inês Goncalves; Liao, Luciano Morais; Oliveira, Guilherme Roberto de; Alonso, Christian GonçalvesPalladium and nickel supported on Nb2O5 were synthesized via wet impregnation method and tested for the Suzuki-Miyaura reaction. The catalysts were characterized by X-ray fluorescence, textural analysis, scanning and transmission electron microscopy, thermogravimetry/differential thermal analysis and X-ray diffraction. Palladium catalyst resulted in high isolated yields (91%). Satisfactory yields (48%) were achieved employing the nickel catalyst. Hot filtration experiments were performed to evaluate the reaction heterogeneity. The catalysts were submitted to consecutive reactions runs to assess recyclability. Deactivation was attributed to catalyst loss by filtration between cycles, minor leaching of the active phase and poisoning by inorganic species.Item A new halogen-chalcone with potential for application in biofuels(2020) Faria, Eduardo Coelho da Mata; Duarte, Vitor Santos; Silva, Aline Magalhães da; Fernandes, Fernanda de Sousa; Oliveira, Guilherme Roberto de; Napolitano, Hamilton BarbosaFossil fuels, which represent an important villain for the terrestrial ecosystem, are non-renewable sources of energy, which prompt many discussions about how long petroleum will remain available for use. As an alternative, new energy sources have been explored, including biofuels, such as biodiesel and ethanol. However, their use can raise some problems, such as lower storage stability associated with poor oxidation stability and lower energy availability, which affect consumption, emissions, and energy efficiency. In this context, a comprehensive study with structural description, theoretical calculations, and calorific power test was performed for a new halogen chalcone 4-(4-chlorophenyl)-1-[4-(2-oxo-2-phenylethoxy)phenyl]butan-2-one to understand its supramolecular arrangement and physicochemical properties. The structural description was carried out by X-ray diffraction with the contribution of Hirshfeld surfaces. The theoretical calculations were carried out using density functional theory with the contribution of calorific power determined by a calorimetric pump. All observed results characterize the new chalcone as a potential additive for biofuels.Item On the potential as nonlinear optical material of a new chalcone derivative and its crystal and topological analysis(2020) Custodio, Jean Marcos Ferreira; Vaz, Wesley Fonseca; Faria, Eduardo Coelho da Mata; Anjos, Murilo Machado dos; Campos, Carlos Eduardo Maduro de; Oliveira, Guilherme Roberto de; Silva, Cameron Capeletti da; Valverde, Clodoaldo; Osorio, Francisco Aparecido Pinto; Baseia, Basilio; Napolitano, Hamilton BarbosaWe report a study of the structural and the linear and nonlinear optical and electrical properties of a new chalcone. Using the Møller-Plesset Perturbation and the Density Functional approaches, the dipole moment, linear polarizability and second hyperpolarizabilities were calculated in static and dynamic electric fields. The supermolecule approach was used to simulate the crystalline environment of our crystal and the linear refractive index. Lorentz local field correction factor and third order macroscopic susceptibility were calculated, and the effects of solvent media on the non-linear optical properties are also taken into account through the Polarizable Continuum Model. This chalcone is almost planar, except for slight rotations in its open-chain which allows electron delocalization. This is also confirmed by an intramolecular hydrogen bond formed between the carbonyl and amine groups. Interestingly, a good third order macroscopic susceptibility value of 13.31 × 10−22m2V−2 was calculated, which is even higher than those reported for related chalcone derivatives.Item QSAR-driven design, synthesis and discovery of potent chalcone derivatives with antitubercular activity(2017) Gomes, Marcelo do Nascimento; Braga, Rodolpho de Campos; Grzelak, Edyta M.; Neves, Bruno Junior; Muratov, Eugene; Ma, Rui; Klein, Larry L.; Cho, Sang Hyun; Oliveira, Guilherme Roberto de; Franzblau, Scott Gary; Andrade, Carolina HortaNew anti-tuberculosis (anti-TB) drugs are urgently needed to battle drug-resistant Mycobacterium tuberculosis strains and to shorten the current 6–12-month treatment regimen. In this work, we have continued the efforts to develop chalcone-based anti-TB compounds by using an in silico design and QSAR-driven approach. Initially, we developed SAR rules and binary QSAR models using literature data for targeted design of new heteroaryl chalcone compounds with anti-TB activity. Using these models, we prioritized 33 compounds for synthesis and biological evaluation. As a result, 10 heteroaryl chalcone compounds (4, 8, 9, 11, 13, 17–20, and 23) were found to exhibit nanomolar activity against replicating mycobacteria, low micromolar activity against nonreplicating bacteria, and nanomolar and micromolar against rifampin (RMP) and isoniazid (INH) monoresistant strains (rRMP and rINH) (<1 μM and <10 μM, respectively). The series also show low activity against commensal bacteria and generally show good selectivity toward M. tuberculosis, with very low cytotoxicity against Vero cells (SI = 11–545). Our results suggest that our designed heteroaryl chalcone compounds, due to their high potency and selectivity, are promising anti-TB agents.Item Realidade do ensino de química no estado de Goiás: uma discussão a partir do desempenho dos alunos no processo seletivo 2011/1 da Universidade Estadual de Goiás(2012) Oliveira, Guilherme Roberto de; Ramos, Rogério Daniel Pereira; Hernández Fernández, HermíniaThis article discusses the main problems of chemistry teaching in public schools of the State of Goiás Through of core data selection from the State University of Goiás, a reflection about practice of chemistry teachers in high school becomes urgent. As reference for this study highlights the low yield in chemical tests on students enrolled in regular selection process 2010/1. Curriculum proposals from the MEC and SEDUC / GO underlie this study proposes methodological suggestions to teachers of chemistry so that they approach their students that what UEG charges on their college entrance exams.Item Relating the crystal structure and third-order nonlinear susceptibility of a new neolignan derivative(2022) Custodio, Jean Marcos Ferreira; Fernandes, Fernanda de Sousa; Vaz, Wesley Fonseca; Oliver, Allen G.; Valverde, Clodoaldo; Osorio, Francisco Aparecido Pinto; Oliveira, Guilherme Roberto de; Fonseca, Tertius Lima daTheoretical results for electronic properties of a synthesized nitro chalcone with a neolignan moiety (NOPP) whose crystal structure was elucidated by using Single Crystal X-ray Diffraction (SCXRD) are presented. The NOPP crystal structure suggests that its potential for nonlinear applications is related to the chalcone moiety planarity and that the lamellar NOPP crystal packing along with dimer formation maximize the electronic properties. The in-crystal absorption spectrum and static and dynamic electric properties were determined by applying a supermolecule approach in combination with an iterative electrostatic scheme, in which the surrounding molecules are represented by point charges. It is found that the environment polarization effect is mild for absorption spectrum and linear polarizability, but it is marked for second hyperpolarizability of NOPP molecule. Estimates of macroscopic quantities from the results of an explicit unit cell of crystal, including environment polarization effect and partially the exchange and dispersion effects, are presented. The results illustrate the role played by these interactions on the third-order nonlinear susceptibility of the NOPP crystal, and a theoretical (λ = 532 nm) prediction of 2.81 × 10−20 (m/V)2 for χ(3)(−ω;ω,ω,ω) suggests that the NOPP crystal is a very promising NLO material.Item Substitution effect on a hydroxylated chalcone: conformational, topological and theoretical studies(2017) Custodio, Jean Marcos Ferreira; Vaz, Wesley Fernandes; Andrade, Fabiano Molinos de; Camargo, Ademir João; Oliveira, Guilherme Roberto de; Napolitano, Hamilton BarbosaThe effect of substituents on two hydroxylated chalcones was studied in this work. The first chalcone, with a dimethylamine group (HY-DAC) and the second, with three methoxy groups (HY-TRI) were synthesized and crystallized from ethanol on centrosymmetric space group P21/c. The geometric parameters and supramolecular arrangement for both structures obtained from single crystal X-ray diffraction data were analyzed. The intermolecular interactions were investigated by Hirshfeld surfaces with their respective 2D plot for quantification of each type of contact. Additionally, the observed interactions were characterized by QTAIM analysis, and DFT calculations were applied for theoretical vibrational spectra, localization and quantification of frontier orbitals and potential electrostatic map. The flatness of both structures was affected by the substituents, which led to different monoclinic crystalline packing. The calculated harmonic vibrational frequencies and homo-lumo gap confirmed the stability of the structures, while intermolecular interactions were confirmed by potential electrostatic map and QTAIM analysis.Item Sulfonated carbons from agro-industrial residues: simple and efficient catalysts for the Biginelli reaction(2022) Nascimento, Letícia Gomes do; Dias, Isabela Milhomem; Souza, Guilherme Botelho Meireles de; Mourão, Lucas Clementino; Liao, Luciano Morais; Viana, Julio Cezar Vieira; Liao, Luciano Morais; Oliveira, Guilherme Roberto de; Alonso, Christian GonçalvesThe Biginelli reaction is a one-pot acid-catalyzed cyclocondensation of an aromatic aldehyde, urea, and ethyl acetoacetate to synthesize dihydropyrimidinones (DHPMs). DHPMs are extremely important due to their wide-ranging pharmacological activities, and, for this reason, the Biginelli reaction has been at the forefront of investigations by various research groups. Here, we report the production of sulfonated carbons from agro-industrial wastes (rice husk and tomato bagasse) applied as an inexpensive and efficient heterogeneous catalyst for the synthesis of DHPMs. Catalysts were easily prepared by carbonization using sulfuric acid at 200 °C for 6 hours. The coal surface was characterized by N2 adsorption–desorption isotherms at −196 °C, scanning electron microscopy (SEM), transmission electron microscopy (TEM), and textural analysis. Infrared spectroscopy (IR), X-ray photoelectron spectroscopy (XPS), and Raman analysis proved the sulphonation of catalysts. In addition, other complementary analyses were also carried out, such as elemental analysis of the contents of carbon, nitrogen, oxygen, and sulphur. Then, exploratory catalytic tests were carried out to define the optimal reaction conditions. For this purpose, the effects of different solvents, reaction temperatures, molar ratios of the reactants, and catalyst loads were investigated. The best results were achieved using the catalyst prepared from rice husk (CRH). A yield of 92% of DHPMs was achieved in a short reaction time under solvent-free conditions. Moreover, the catalyst was recovered and reused without a significant decrease in the yield. These findings show that the agro-industrial wastes can be explored to find novel and potential catalysts.Item Synthesis, characterization, and third-order nonlinear optical properties of a new neolignane analogue(2016) Vaz, Wesley Fonseca; Custodio, Jean Marcos Ferreira; Silveira, Rafael Gomes da; Castro, Adailton Neres de; Campos, Carlos Eduardo Maduro de; Anjos, Murilo Machado dos; Oliveira, Guilherme Roberto de; Valverde, Clodoaldo; Baseia, Basilio; Napolitano, Hamilton BarbosaRecently, a wide number of pharmacological activities, such as anti-leishmanial, antioxidant and antitumor, have been discovered for neolignane analogues. To provide a view of the non-linear optical behavior of the third order of the crystal 2-(4-nitrophenoxy)-1-phenylethanone (NPH-PE) in the static and dynamic cases, we calculated its linear polarizability (a) and second hyperpolarizability (g). We used a new supermolecule approach combined with an iterative electrostatic system whose atoms of the neighboring molecules are represented by point charges. A comprehensive investigation of NPH-PE is reported by single crystal X-ray diffraction and FT-Raman and NMR spectroscopy. In addition, a combination of density functional theory (DFT) with the CAM-B3LYP functional and the 6-311+G(d) basis set was used to calculate the molecular structure optimization, the vibrational frequencies, and the intensity of the vibrational bands. Concerning the values of the third-order optical nonlinearity, the second hyperpolarizability of the embedded molecule showed an increase of 125 058% in comparison with the corresponding result in the static case.Item Synthesis, structural characterization and computational study of a novel amino chalcone: a potential nonlinear optical material(2017) Almeida, Leonardo Rodrigues de; Anjos, Murilo Machado dos; Ribeiro, Gabriela Cândido; Valverde, Clodoaldo; Machado, Daniel Francisco Scalabrini; Oliveira, Guilherme Roberto de; Napolitano, Hamilton Barbosa; Oliveira, Heibbe Cristhian Benedito deThe interest for novel chalcone-based materials in nonlinear optics is dependent on strong second harmonic generation in organic systems. Chalcones are α,β-unsaturated ketones that can be easily obtained by Claisen–Schmidt condensation between ketones and aromatic aldehydes. A new 2-amino-chalcone was synthesized and its crystal molecular structure was elucidated using the single crystal X-ray diffraction technique. This compound, C15H12BrNO2, crystallizes in monoclinic centrosymmetric space group C2/c with cell parameters a = 29.47(7) Å; b = 6.97(5) Å, c = 13.59(1) Å, β = 112.52(6)° and V = 2581.2(2) Å3. In addition to the crystal structure, the analysis of Hirshfeld surfaces indicates the presence of hydrogen bonds of types N–H⋯O and O–H⋯O that stabilize two independent centrosymmetric dimers, and also indicates the presence of π–π stacking interactions that stabilize a supramolecular trimeric system. Being a push–pull chromophore we investigated the NLO properties of the 2-amino-chalcone asymmetric unit using the supermolecule approach in combination with an iterative electrostatic polarization scheme. The calculations were performed using the CAM-B3LYP/6-311+G(d) level of theory for both dynamic and static situations. In the presence of the embedding charges, the γ value is increased by 20% for the dynamic calculation but only 8% for the static limit. In contrast to the crystal form, when in solution the 2-amino-chalcone lacks an inversion center so that second order NLO properties do not vanish. Following this idea we computed the NLO properties using the implicit solvation approach IEF-PCM. The solvent effect on the NLO properties was to augment its values as the solvent polarity increases. We obtained for the in-crystal and in DMSO 2-amino-chalcone, γ(−2ω;ω,ω,0) = 144.12 × 10−36 esu and 260.163 × 10−36 esu, respectively, and therefore interesting materials for third order NLO applications.Item Theoretical study on the third-order nonlinear optical properties and structural characterization of 3-Acetyl-6-Bromocoumarin(2016) Castro, Adailton Neres de; Almeida, Leonardo Rodrigues de; Anjos, Murilo Machado dos; Oliveira, Guilherme Roberto de; Napolitano, Hamilton Barbosa; Valverde, Clodoaldo; Baseia, BasilioCoumarin derivatives exist widely in nature and show a wide range of biological activities such as antiinflammatory, anti-oxidative and anti-cancer. The structure of C11H7BrO3 has been redetermined using 3330 measured reflections with 1666 unique [Rint = 0.0088] with final indices R1 = 0.0128 [I > 2r(I)] and wR2 = 0.0347 (all data). The bromocoumarin molecule is almost planar and has three planar dimers stabilized by interaction of type CAH Br and CAH O, which form parallel layers connected via several p–p interactions [centroid–centroid distances = 3.958(1) Å]. To provide a view of the non-linear optical behavior of third order of the crystal bromocoumarin in both cases static and dynamic, we calculate the linear polarizability ðaÞ and the second hyperpolarizability ðcÞ using a new supermolecule approach combined with an iterative electrostatic scheme where the neighboring molecules are represented by point charges. The results of calculations of the HOMO and LUMO energies show the occurrence of charge transfer inside the molecule. The computational results of the second (static and dynamics) hyperpolarizabilities show the molecule exhibiting second hyperpolarizability with values different of zero, which implies a third order microscopic behavior.Item Treatment of hormones in wastewater from the pharmaceutical industry by continuous flow supercritical water technology(2021) Mourão, Lucas Clementino; Souza, Guilherme Botelho Meireles de; Dias, Isabela Milhomem; Andrade, Laiane Alves de; Souza, Paula Letícia de Melo; Cardozo Filho, Lúcio; Oliveira, Guilherme Roberto de; Oliveira, Sérgio Botelho de; Alonso, Christian GonçalvesHormones are bioactive, ubiquitous, and persistent organic molecules that demand effective treatment when released in the environment. However, most conventional treatments are inefficient or not suitable for large-scale applications. This study describes the use of supercritical water (SCW) technology in the degradation of hormones in wastewater from the pharmaceutical industry. Initially, the treatment was developed with synthetic wastewater (SW) containing hormone prepared from commercial desogestrel pills and, later, with real industrial wastewater (IW). All the experimental tests were conducted in a continuous flow reactor in the absence of catalysts. Both liquid and gas phases generated during the process were analyzed by instrumental techniques. The liquid phase was characterized by total organic carbon (TOC), chemical oxygen demand (COD), high-performance liquid chromatography (HPLC), and phytotoxicity assays. The gas phase was characterized by gas chromatography (GC). TOC reductions of SW and IW samples, both treated at 700 °C and feed flow rate of 10 mL min−1 were 87.2% and 88.4%, respectively. Phytotoxicity assays indicated a significant reduction in the toxicity of the IW treated at 700 °C. Thus, considering the gas production, especially hydrogen, and the high toxicity mitigation, the IW treatment via SCW is quite promising.