ABSTRACT Copper is an essential element for beet; however, it needs to be made available in adequate quantities since this nutrient, which is a heavy metal, can cause toxicity to plants and/or humans. This study aimed to evaluate the agronomic performance of beet fertigated with copper in a semi-arid region of Brazil. Two experiments were carried out in complete randomized blocks, with five treatments (0, 1.5, 3.0, 4.0, and 6.0 kg ha-1 of copper) and four replicates. In 2019, the copper content was within the adequate range for beet. In 2021, fertigation with copper above 0.8 kg ha-1 led to contents in the phytotoxicity range, which may explain the reduction in total and tuberous root dry mass accumulation. Fertilization with copper increased marketable yield in 2019 (17.32 t ha-1 at the dose of 3.9 kg ha-1 of copper), while, in 2021, there was no fit of the equations. Copper fertilization altered the tuberous root pH but did not influence the other tuberous root quality components. Plants fertilized with copper accumulated more copper in the leaves than in the tuberous root, with a maximum accumulation of 6.0 kg ha-1 of copper in 2019 and 2021. Fertilization with 3.9 kg ha-1 suits soils with low copper content.

RESUMO O cobre é um elemento essencial à beterraba, no entanto, é necessário disponibilizá-lo em quantidade adequada uma vez que esse nutriente, que é um metal pesado, pode causar toxicidade às plantas e, ou, ao ser humano. Esta pesquisa teve como objetivo avaliar o desempenho agronômico de beterraba fertirrigada com cobre em uma região semiárida do Brasil. Foram conduzidos dois experimentos em delineados em blocos casualizados ao acaso, com cinco tratamentos (0, 1.5, 3.0, 4.5 e 6.0 kg ha-1 de cobre) e quatro repetições. Em 2019, o teor de cobre estava dentro da faixa adequada para a beterraba. Em 2021, a fertirrigação com cobre acima de 0.8 kg ha-1 proporcionou teores na faixa de fitotoxicidade, o que pode explicar a redução no acúmulo de massa seca total e de raízes tuberosas. A adubação com cobre aumentou a produtividade comercial em 2019 (17.32 t ha-1 na dose de 3.9 kg ha-1 de cobre) enquanto que, em 2021, não houve modelo ajustado. A adubação alterou o pH da raiz tuberosa, mas não influenciou nos demais atributos de qualidade pós-colheita da raiz tuberosa. Plantas adubadas com cobre acumularam mais cobre nas folhas do que na raiz tuberosa, com máxima acumulada em 2019 e em 2021, na dose 6.0 kg ha-1 de cobre. A adubação com 3.9 kg ha-1 é adequada para solos com baixo teor de cobre.

ABSTRACT Salinity is one of the abiotic stresses that affect gas exchange and growth of pomegranate. In this context, the application of nitrogen fertilizer through the leaves can minimize these effects. Thus, the objective of present study was to evaluate the effect of foliar nitrogen fertilization on pomegranate seedlings irrigated with brackish water. The design used was randomized blocks, in an incomplete factorial scheme (Central Composite Design) with five electrical conductivities of irrigation water - ECw (0.50, 1.15, 2.75, 4.35, and 5.00 dS m-1) and five doses of foliar nitrogen fertilization - FNF (0, 0.33, 1.15, 1.97, and 2.30 g L-1), with four replicates and two plants per experimental plot. Plant height, number of leaves, stem diameter, and gas exchange (stomatal conductance, net photosynthesis, intercellular CO2 concentration, transpiration rate, instantaneous carboxylation efficiency, instantaneous water use efficiency, and intrinsic water use efficiency) were evaluated at 60 days after the beginning of irrigation with saline water. Salinity of irrigation water negatively affects the gas exchange of pomegranate seedlings. Foliar nitrogen fertilization up to 1.31 g L-1 improves plant height and number of leaves in pomegranate seedlings under salt stress. Foliar nitrogen fertilization up to 1.59 g L-1 increases the net photosynthesis of pomegranate seedlings.

RESUMO A salinidade é um dos estresses abióticos que afeta as trocas gasosas e o crescimento de romãzeira. Neste sentido, à aplicação de adubo nitrogenado via foliar poderá minimizar estes efeitos. Com isso, o objetivo do presente estudo foi avaliar o efeito da aplicação foliar com nitrogênio em mudas de romã irrigadas com águas salobra. O delineamento utilizado foi de blocos casualizados, em esquema fatorial incompleto (Composto Central de Box), sendo cinco condutividade elétrica da água - CEa (0,50; 1,15; 2,75; 4,35 e 5,00 dS m-1) e cinco doses de adubação nitrogenada via foliar - ANF (0; 0,33; 1,15; 1,97 e 2,30 g L-1), com quatro repetições. A salinidade da água de irrigação afeta negativamente as trocas gasosas de mudas de romãzeira. A adubação nitrogenada foliar até 1,31 g L-1 melhora o crescimento em altura e no número de folhas em mudas de romãzeira sob estresse salino. Adubação nitrogenada foliar até a dose de 1,59 g L-1 aumenta a fotossíntese das mudas de romãzeira.

Synthesis routes and parameters such as synthesis time, precursor molar ratio, pH, and temperature are critical for generating oxides of various sizes and morphological aspects. However, there is no information on how to prepare silver tungstate (Ag2WO4) crystals of different shapes and sizes under laboratory conditions and without using sulfating agents. In this study, we attempted to fill this gap by preparing α-Ag2WO4 crystals of various sizes and morphologies using the coprecipitation method in a 3 h interval at room temperature and without using sulfating agents. The powder X-ray diffraction analysis confirmed that all crystals had an orthorhombic structure, whereas Fourier-transform infrared spectroscopy revealed the degree of structural disorder in the bonds between the atoms in the materials. Scanning electron microscopy revealed that the α-Ag2WO4 crystals had different sizes (5.37-26.83 µm) and morphologies (tetragonal prism, rod, and cypress leave-like rod), whereas ultraviolet-visible diffuse reflectance spectroscopy analysis indicated the optical band gap energy (2.92-3.05 eV), calculated using the method proposed by Kubelka and Munk. Catalytic tests revealed that the synthesized samples with the smallest crystals (AW1) and a tetragonal prism morphology degraded dye more efficiently (apparent rate constant (k) = 5.86 × 10-3 min-1) than other samples.

ABSTRACT Brazil is one of the world's largest guava (Psidium guajava) producing countries, but the economic performance of this crop can be negatively affected by the damage caused by Ceratitis capitata (Diptera: Tephritidae). The main methods for controlling C. capitata are based on broad-spectrum insecticide applications. However, the negative effects of using this control method stimulate the development of sustainable alternatives, such as the use of essential oils (EO). In this sense, the objective of the present study was to evaluate the repellent activity of EO of citronella (Cymbopogon nardus), clove (Syzygium aromaticum), and copaiba (Copaifera officinalis) for repellency of C. capitata in Paluma guava fruits and determine their effects on postharvest fruit quality, under laboratory-controlled conditions. The fruits were treated with citronella, clove, and copaiba EO and placed in covered plastic containers attached to the ends of arenas of 20 cm diameter and 15 cm height. The fruit physical and chemical analysis was carried out based on the same oils applied in the repellent test. The C. nardus essential oil presented a greater repellency of C. capitata females. The EO applications proved to be a good strategy for maintaining the fruit post-harvest quality.

RESUMO O Brasil está entre os maiores produtores mundiais de goiaba (Psidium guajava), mas o rendimento econômico dessa cultura pode ser negativamente afetado pelos danos causados por Ceratitis capitata (Diptera: Tephritidae). Os principais métodos de controle de C. capitata são baseados em aplicações de inseticidas de amplo espectro. Porém, os efeitos negativos do uso desse controle estimulam o desenvolvimento de alternativas sustentáveis, como o uso de óleos essenciais. Nesse sentido, o presente estudo teve como objetivo avaliar a atividade repelente dos óleos essenciais de citronela (Cymbopogon nardus), cravo (Syzygium aromaticum) e copaíba (Copaifera officinalis) em fruto de goiabeiras Paluma contra C. capitata e determinar suas influências na qualidade pós-colheita desses frutos trabalhados. Em condições controladas de laboratório, os frutos foram tratados com óleos essenciais de citronela, cravo e copaíba e acondicionados em recipientes de plástico com dimensões de 20 cm de diâmetro e 15 cm de altura. A análise físico-química dos frutos foi realizada com base nos mesmos óleos aplicados no teste de repelência. O óleo essencial de C. nardus apresentou maior repelência às fêmeas de C. capitata. A aplicação de óleos essenciais, mostrou-se uma estratégia para manutenção da qualidade póscolheita.

RESUMO: Neste estudo Pyricularia spp., P. oryzae e o patótipo Triticum (PoT) de P. oryzae foram detectados e identificados em segmentos foliares de forrageiras e gramíneas invasoras de lavouras de trigo. Em 2018 e 2019, foram coletadas 66 amostras de segmentos foliares lesionados de Urochloa e outras gramíneas em Londrina (PR), Patos de Minas (MG) e Uberaba (MG). A detecção e/ou identificação dos patógenos nas amostras foi realizada por meio de procedimentos de câmara úmida e com os iniciadores MoT3 e Pot2 por PCR. Houve amplificações de DNA com o primer MoT3 (específico para PoT) em 13 (19,69%) das amostras, todas provenientes da Urochloa. O resultado de que Urochloa hospeda PoT em uma taxa relativamente alta levanta preocupações sobre a importância que essas plantas podem ter no ciclo de brusone do trigo como hospedeiro intermediário para o patógeno e / ou fonte de inóculo para a doença.

ABSTRACT: In this study Pyricularia spp., P. oryzae and the P. oryzae pathotype Triticum (PoT) were detected and identified in leaf segments of forage and invasive grasses located in or next to wheat fields. In 2018 and 2019, 66 samples of lesion leaf segments of Urochloa and other grasses were collected in Londrina (PR), Patos de Minas (MG), and Uberaba (MG). The detection and/or identification of the pathogens on the samples was conducted using moist chamber procedures and with the primers MoT3 and Pot2 by PCR. There were DNA amplification with the primer MoT3 (specific for PoT) for 13 (19.69%) of the samples, all of them from Urochloa. The finding that Urochloa hosts PoT at a relatively high rate raises concerns about the importance which these plants may have on the wheat blast cycle as an alternative host for the pathogen and/or source of inoculum for the disease.

The antifungal potential of volatile organic compounds (VOCs) produced by actinobacterial strains Streptomyces sp. (ACTB-77) and Amycolatopsis sp. (ACTB-290) from the rhizosphere of Caatinga plants against Colletotrichum musae was investigated. VOCs produced by these microorganisms (axenic and co-culture) were investigated using headspace-solid phase micro-extraction (HS-SPME) and gas chromatography-mass spectrometry (GC-MS). Although no exclusive VOC peaks were observed in the co-culture with ACTB-77, the same experiment involving ACTB-290 yielded five new peaks, including two identified alcohols, suggested as bioreductive products of the corresponding ketones by the fungus. Statistical analysis revealed that co-culture ACTB-77/C. musae has a closer similarity to the fungus than to the actinobacteria, while the co culture ACTB-290/C. musae showed closer similarity to the actinobacteria. These confirmed the more pronounced antifungal activity of the ACTB-290 strain, as observed in the fungus growth inhibition experiments. The antifungal activity of ACTB-290 was associated to its sulfur-containing metabolites, while linalool was suggested as responsible for the ACTB-77 activity.

Resumo Fundamentos A cardiomiopatia hipertrófica (CMH) pode causar obstrução da via de saída do ventrículo esquerdo (VSVE) e ser responsável pelo surgimento de sintomas limitantes, como cansaço físico. Quando tais sintomas são refratários ao tratamento farmacológico, os tratamentos alternativos intervencionistas podem ser úteis, como a ablação septal por meio da infusão de álcool na artéria coronária ou por meio da miectomia cirúrgica. Recentemente, o uso de cateter de radiofrequência (RF) para ablação do septo endocárdico guiado por mapeamento eletroanatômico mostrou-se eficaz apesar da elevada incidência de bloqueio atrioventricular total. Uma alternativa seria a aplicação de radiofrequência no ponto de início do gradiente septal guiada pelo ecocardiograma transesofágico (ETE). O ecocardiograma é um método de imagem com elevada acurácia para determinação da anatomia septal. Objetivo Avaliar o efeito em longo prazo da ablação septal para alívio do gradiente ventrículo-arterial, utilizando o ETE para auxiliar no posicionamento do cateter na área de maior obstrução septal. Avaliar também os efeitos da ablação na classe funcional e parâmetros ecocardiográficos. Métodos Doze pacientes sintomáticos com obstrução da VSVE, refratários à terapia farmacológica, foram submetidos à ablação endocárdica septal com cateteres com ponta de 8 mm, cujo posicionamento foi orientado na região de maior obstrução com auxílio do ETE. Foram realizadas aplicações de radiofrequência (RF) termocontrolada e escalonadas sobre a área alvo. Após cada aplicação, o gradiente era reavaliado e nova aplicação era realizada de acordo com critério clínico. Foram avaliados os efeitos das aplicações de RF tanto para o gradiente em repouso como para o provocado por meio da manobra de Valsalva, e considerado o gradiente. As diferenças foram significativas quando o valor de p foi menor ou igual a 0,05. Resultados Observou-se que a redução da média dos gradientes máximos obtidos foi de 96,8±34,7 mmHg para 62,7±25,4 mmHg ao final de três meses do procedimento (p=0,0036). Após um ano, a média dos gradientes máximos obtidos foi de 36,1±23,8 mmHg (p=0,0001). O procedimento foi bem tolerado e não houve registro de bloqueio atrioventricular total e nem complicações graves. Conclusão A ablação septal guiada pelo ETE foi eficaz e segura, com resultados mantidos durante o período de seguimento clínico. É uma opção razoável para o tratamento intervencionista da obstrução da VSVE em CMH.

Abstract Background Hypertrophic cardiomyopathy (HCM) can cause obstruction in the left ventricular outflow tract (LVOT), and be responsible for the onset of limiting symptoms, such as tiredness. When such symptoms are refractory to pharmacological treatment, interventionist alternative therapies can be useful, such as septal ablation through the infusion of alcohol in the coronary artery or through myectomy. Recently, the use of a radiofrequency (RF) catheter for endocardial septal ablation guided by electroanatomic mapping has proven to be efficient, despite the high incidence of complete atrioventricular block. An alternative would be the application of RF at the beginning point of the septal gradient guided by the transesophageal echocardiography (TEE). The echocardiography is an imaging method with high accuracy to determine septal anatomy. Objective To assess the long term effect of septal ablation for the relief of ventricular-arterial gradient, using TEE to help place the catheter in the area of larger septal obstruction. Besides, to assess the effects of ablation on the functional class and echocardiographic parameters. Methods Twelve asymptomatic patients, with LVOT obstruction, refractory to pharmacological therapy, underwent endocardial septal ablation with 8mm-tip catheters, whose placement was oriented in the region of larger obstruction, assisted by the TEE. Temperature-controlled and staggered RF applications were performed. After each application, the gradient was reassessed and a new application was performed according to the clinical criterion. The effects of RF applications were assessed both for the gradient at rest and for that provoked by the Valsalva maneuver, and considering the gradient. The differences were significant when p-value was lower than or equal to 0.05. Results It was possible to observe that the mean reduction of the maximum gradients was from 96.8±34.7 mmHg to 62.7±25.4 mmHg three months after the procedure (p=0.0036). After one year, the mean of maximum gradient was 36.1±23.8 mmHg (p=0.0001). The procedure was well tolerated, without records of complete atrioventricular block nor severe complications. Conclusion The TEE-guided septal ablation was efficient and safe, and the results were maintained during the clinical follow-up period. It is a reasonable option for the interventionist treatment of LVOT obstruction in HCM.

Abstract Mineral profiles of eleven fruits from the northeastern Brazilian agrobiodiversity have been determined. Samples of cajui, murici, pequi, jenipapo, mangaba, bacuri, caja, umbu-caja, umbu, pitanga and araça fruits were digested and element content determined by inductively coupled plasma optical emission spectrometry (ICP-OES). The accuracy of method was performed using SRM 2338 and all elements were statistically similar with 95% of confidence. Potassium is present in higher amounts in the edible part of the fruits, ranging from 107 to 402 mg 100 g-1, followed by P in the range 16 - 150 mg 100 g-1. Iron, presents the lowest content, ranges from 0.07 to 1.1 mg 100 g-1. Caja and umbu-caja fruits are noteworthy sources of P. Analysis of variance (ANOVA) and Principal Component Analysis were performed in order to check similarities between the fruit groups according to the trace element content. The data provide a source of information characterizing the Brazilian biodiversity and it may help the nutritional intake of these fruits in the region.

Abstract The Seis Lagos Carbonatite Complex hosts a lateritic deposit developed over a siderite carbonatite. In the 1980’s, it was estimated to contain 2.89 Bt @ 2.81 wt% Nb2O5. Recent studies have produced new data allowing re-evaluation of the area’s mineral potential. In this work, a geological model has been constructed and new estimates of grades and tonnages are presented. The volume of cavities that occur in the lateritic crust is still unknown, and it was then segmented in possible scenarios ranging from 0 to 63%, impacting estimates of tonnage. The estimations were divided into two domains that vary according to the available data. In Domain 1, it has been estimated between 10.5-28.3 Mt @ 2.97 wt% Nb2O5 and 0.71 wt% REE2O3, and in Domain 2, between 1.40-3.78 Bt @ 1.17 wt% Nb2O5 and 0.46 wt% REE2O3. High grades of Ti, Sn and W were also detected for the lateritic crust. It is estimated that sediments in the Esperança Basin contain 11.8 Mt @ 1.76 wt% REE2O3 and 2.36 wt% P2O5, whereas the siderite carbonatite shows high grades of Nb, REE, Sc and Zn, further increasing the area’s mineral potential. Soil grids on neighboring hills do not show similarly high Nb grades, but do present high grades of REE and P.

RESUMO A cebola é a terceira hortaliça mais cultivada no Brasil e a adubação orgânica pode aumentar sua produtividade. Objetivou-se avaliar o efeito de doses de esterco de gado e formas de aplicações no crescimento, rendimento e qualidade de bulbos da cebola cv. Vale Ouro IPA-11. O delineamento experimental utilizado foi em blocos casualizados, com quatro repetições, em esquema fatorial 6 x 2, correspondente a seis doses de esterco de gado (0; 10; 20; 30; 40 e 50 t ha-1) e duas formas de aplicação (incorporado e cobertura). O crescimento da cebola aumentou com as doses de esterco bovino. A adubação com esterco bovino é viável para a produção de cebola, porém doses elevadas, independente da forma de aplicação, não são recomendadas. O esterco incorporado aumenta as concentrações foliares dos macronutrientes primários na cebola e promove 15% e 20% de incremento na produção total e comercial, respectivamente. O esterco bovino incorporado ao solo aumentou a produção de bulbos dentro da classe de maior aceitação pelos consumidores.

ABSTRACT Onion is the third most cultivated vegetable in Brazil, and organic fertilization can increase its productivity. The objective of this study was to evaluate the effect of doses of cattle manure and forms of applications on the growth, yield and bulb quality of onion cv. IPA-11 Vale Ouro. The experimental design used was randomized blocks, with four replicates, in a 6 × 2 factorial scheme, corresponding to six doses of cattle manure (0; 10; 20; 30; 40 and 50 t ha-1) and two forms of application (incorporated and topdressing). The onion growth increased with cattle manure doses. Using cattle manure fertilization is feasible for the production of onion, however high doses, regardless of the form of application are not recommended. Incorporated manure increases the leaf concentrations of primary macronutrients in onion and promotes 15 and 20% increment in total and marketable yield, respectively. The cattle manure incorporated into the soil increased the production of bulbs within the class of greater acceptance by consumers.

Xylopia aromatica (Lam.) Mart. (Annonaceae) is a typical species from the Brazilian cerrado that presents medicinal properties. The plant is distinguished by its large white flowers which produce a pleasant fragrance. X. aromatica is characterized by a wide range of medicinal application. These characteristics have motivated us to investigate the flowers volatile organic compounds (VOCs) via in vivo and in vitro protocols by a headspace solid-phase microextraction (HS-SPME) technique combined with gas chromatography-mass spectrometry (HS-SPME/GC-MS). Four different fibers, extraction times and temperatures were the parameters changed to lead to the maximum profiling of the volatile constituents. Data were analyzed using principal component analysis (PCA). A total of 77 VOCs were extracted from the floral scent, with 52 and 68 extracted from in vivo and in vitro sampling, respectively, of which 48 were reported for the first time in the literature as volatile constituents from X. aromatica flowers. The extraction and identification of VOCs were successfully performed through HS-SPME/GC-MS. The PCA data allowed the identification of parameters that led to the maximum number of VOCs, which were polyacrylate (PA) and carboxen/polydimethylsiloxane (CAR/PDMS) fibers, 60 min extraction time and temperature of 29.0 °C. Among the volatile constituents identified, sesquiterpenes predominated, comprising about 61.04%.

SUMMARY: Seasonal variation affects understory and canopy tree plants in different ways. Palicourea racemosa is an understory shrub from the Rubiaceae family and is subject to seasonal oscillations of the environment, which can affect plant ecophysiological responses. This species is widely distributed in humid forests from southern Mexico to southeastern Brazil and has broad economic and ecological importance for the regions of occurrence, being used for food, ornamental and traditional medicine purposes. It is of fundamental importance to know ecophysiological responses of this species throughout dry and rainy periods, to understand the dynamics of understory plants in tropical forests. This research aimed at evaluating the effects of seasonality on ecophysiological aspects of P. racemosa at the Mata do Pau-Ferro State Park, municipality of Areia, Paraíba, Brazil. Over ten months, upper canopy structure indices were measured in ten individuals, climatic data were collected and their effects on gas exchange and chlorophyll indices in plants were evaluated. Results showed that the environmental variables correlated with the ecophysiological ones, with a strong association of soil moisture, rainfall and leaf area index of the upper canopy on ecophysiological aspects in P. racemosa plants, indicating that water availability and irradiance affect gas exchanges and photosynthetic pigment content. Except for intrinsic water use efficiency and instantaneous carboxylation efficiency, all ecophysiological variables showed significant differences over the months, showing the influence of seasonality on the ecophysiological responses of P. racemosa.

RESUMEN: La variación estacional afecta a las plantas de árboles del sotobosque y del dosel de diferentes maneras. Palicourea racemosa es un arbusto de sotobosque de la familia Rubiaceae y está sujeto a oscilaciones estacionales del medio ambiente, que pueden afectar las respuestas ecofisiológicas de las plantas. Esta especie se encuentra ampliamente distribuida en bosques húmedos desde el sur de México hasta el sureste de Brasil y tiene una gran importancia económica y ecológica para las regiones de ocurrencia, siendo utilizada con fines alimentarios, ornamentales y de medicina tradicional. Es de fundamental importancia conocer las respuestas ecofisiológicas de esta especie a lo largo de los períodos secos y lluviosos, a fin de buscar comprender la dinámica de las plantas del sotobosque en los bosques tropicales. La investigación tuvo como objetivo evaluar los efectos de la estacionalidad en aspectos ecofisiológicos de P. racemosa en el Parque Estatal Mata do Pau-Ferro, municipio de Areia, Paraíba, Brasil. Durante diez meses, se midieron índices de estructura del dosel superiores a diez individuos, se recopilaron datos climáticos y se evaluaron sus efectos sobre el intercambio de gases y los índices de clorofila en las plantas. Las variables ambientales se correlacionaron con las ecofisiológicas, con una fuerte asociación de la humedad del suelo, las precipitaciones y el índice de área foliar del dossel superior en los aspectos ecofisiológicos de P. racemosa, resultados que indican que la disponibilidad de agua y la irradiancia afectan los intercambios de gases y el contenido de pigmentos fotosintéticos en las plantas. Excepto, por la eficiencia intrínseca del uso del agua y la eficiencia de la carboxilación instantánea, todas las variables ecofisiológicas tuvieron diferencias significativas a lo largo de los meses, debido a la influencia de la estacionalidad en las respuestas ecofisiológicas de P. racemosa.

Resumen El uso de materiales orgánicos como materiales ópticos no lineales se ha explorado intensamente en los últimos años, debido a la facilidad de manipulación de estas estructuras moleculares y la flexibilidad de síntesis en relación con el cambio de grupos sustituyentes. En el presente trabajo, las propiedades lineales y no lineales de dos derivados de chalcona (E)-1-(4-metilfenil)-3-fenilprop-2-en-1-ona (4MP3P) y (E)-1-(4-nitrofenil)-3-fenilprop-2-en-1-ona (4NP3P), los cuales difieren en la posición del sustituyente en el anillo de fenilo, se estudiaron en presencia de disolventes próticos y apróticos simulados por el Modelo Continuo Polarizable a nivel DFT/B3LYP/6-311+G(d). Además, se estudiaron parámetros moleculares estáticos y dinámicos (1064 nm) como el momento dipolar, la polarización lineal y la primera y la segunda hiperpolarización en función del valor constante dieléctrico del disolvente. El comportamiento geométrico se estudió como ángulos de enlace químico, ángulos de torsión y distribución de carga parcial de compuestos, incluidos los cálculos de energía de huecos en varios solventes. Los resultados mostraron que el cambio del sustituyente CH3 (4MP3P) a NO2 (4NP3P) beneficia las propiedades ópticas no lineales de los compuestos en presencia del medio solvente, los valores absolutos de la primera hiperpolarizabilidad paralela fueron los que presentaron la mayor variación.

Abstract The use of organic as nonlinear optical materials has been intensively explored in the recent years due to the ease of manipulation of the molecular structure and the synthetic flexibility regarding the change of substituent groups. In the present work, the linear and nonlinear properties of two chalcones derivatives (E)-1-(4-methylphenyl)-3-phenylprop-2-en-1-one (4MP3P) and (E)-1-(4-Nitrophenyl)-3-phenylprop-2-en-1-one (4NP3P), that differ by the substituent position at the phenyl ring, were studied in the presence of protic and aprotic solvents simulated by the Polarizable Continuum Model (PCM) at DFT/B3LYP/6-311+G(d) level. The static and dynamic (1064 nm) molecular parameters as the dipole moment, linear polarizability, first and second hyperpolarizabilities were studied as function of the solvent dielectric constant value. The geometrical behavior as the chemical bond angles, torsion angles, and partial charges distribution of the compounds were studied, including calculations of gap energies in various solvents. The obtained results revealed that the substituent change of CH3 (4MP3P) to NO2 (4NP3P) benefits the nonlinear optical properties of the compounds in the presence of the solvent media, the absolute values of the parallel first hyperpolarizability were the ones that present the greater variation.

Resumo O uso de materiais orgânicos como materiais ópticos não lineares tem sido intensamente explorado nos últimos anos, devido à facilidade de manipulação dessas estruturas moleculares e à flexibilidade de síntese em relação à mudança de grupos substituintes. No presente trabalho, as propriedades lineares e não lineares de dois derivados de chalconas (E)-1-(4-metilfenil)-3-fenilprop-2-en-1-ona (4MP3P) e (E)-1-(4-nitrofenil)-3-fenilprop-2-en-1-ona (4NP3P), que diferem pela posição do substituinte no anel fenil, foram estudados na presença de solventes próticos e apróticos simulados pelo Modelo Continuo Polarizável (PCM) no nível DFT/B3LYP/6-311+G(d). Os parâmetros moleculares estáticos e dinâmicos (1064 nm) como momento dipolar, polarizabilidade linear, primeira e segunda hiperpolarizabilidades foram estudados em função do valor da constante dielétrica do solvente. Estudou-se o comportamento geométrico como ângulos de ligação química, ângulos de torção e distribuição parcial de cargas dos compostos, incluindo cálculos de energias de gap em vários solventes. Os resultados obtidos revelaram que a mudança do substituinte de CH3 (4MP3P) para NO2 (4NP3P) beneficia as propriedades ópticas não lineares dos compostos na presença do meio solvente, os valores absolutos da primeira hiperpolarizabilidade paralela foram os que apresentaram a maior variação.

ABSTRACT The use of new wood species in construction requires knowledge of their properties for safer and more economical structural sizing. In Brazil, structural projects are carried out according to the standard document ABNT NBR 7190:1997. Tests required by this standard for the complete characterization of species require large machines with high costs, which are present only in large research centers. Considering the lack of experimental determination, this study aimed, with the help of analysis of variance of regression models, to investigate the possibility of estimating, through apparent density, wood properties obtained in tests where failure is considered fragile, allowing the estimation of properties of species still little used. Ten wood species belonging to the hardwood group (cambara, cedro, cedrorana, copaiba, angelim-araroba, castelo, oiticica-amarela, guarucaia, guaicara, and garapa), covering all strength classes established in the standard ABNT NBR 7190:1997, were used. The results showed that shear strength parallel to the grain (fv0) was the only property that could be estimated by apparent density (ρ12), with an R2 above 50%. Tensile strength normal to the grain (ft90) and splitting strength (fs0) showed poor fit quality.