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1.
J Mol Model ; 23(2): 35, 2017 Feb.
Article in English | MEDLINE | ID: mdl-28120118

ABSTRACT

In this work, we present the synthesis, characterization, and computational study of the supramolecular arrangement of a new cinnamic acid derivative: ethyl-(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-prop-2-enoate (EHD). Single crystals of EHD were obtained using ethyl ether as solvent and a slow evaporation technique. Its crystallographic structure, derived from X-ray diffraction experiments, includes a disordered water molecule on the EHD supramolecular structure. This water molecule participates in four O-H···O hydrogen bonds, which are arranged as a centrosymmetric H-bond array with the water at the center. Electronic and structural properties of the isolated EHD molecule and of the EHD molecule in the presence of one water molecule were calculated at the B3LYP/6-311++G(2d,2p) level of theory. These calculations show that the HOMO-LUMO energy gap of EHD decreases upon the introduction of the water molecule, suggesting that EHD becomes a stronger electron acceptor. These results indicate that the water molecule helps to stabilize the crystal structure in this system containing unequal numbers of acceptor and donor atoms. The supramolecular synthon involving the disordered water molecule and the supramolecular features presented here provide new possibilities in the design of functional materials and should also help us to gain a deeper understanding of the processes by which molecules recognize biological targets.

2.
B. Indústr. Anim. ; 73(3): 212-219, 2016.
Article in Portuguese | VETINDEX | ID: vti-13010

ABSTRACT

Objetivou-se compreender como a estratégia de desfolhação prévia ao período de diferimento modifica a estrutura da Brachiaria brizantha cv. Marandu (capim marandu) no início do diferimento. Três estratégias de desfolhação avaliadas foram 15/15 cm: dossel com 15 cm nos três meses antecedentes ao diferimento; 30/15 cm: dossel com 30 cm nos três meses prévios e rebaixado para 15 cm no início do diferimento; 45/15 cm: dossel com 45 cm nos três meses prévios e rebaixado para 15 cm no início do diferimento. O delineamento inteiramente casualizado, com quatro repetições foi utilizado. Em comparação aos dosséis com 30/15 cm e 45/15 cm, o dossel com 15/15 cm apresentou maior (P<0,0001) número de perfilho, sobretudo perfilhos com meristema apical (P=0,0004) após o corte, bem como superior massa de forragem (P=0,0071), porcentagem de lâmina foliar viva (P=0,0005), altura da planta estendida (P=0,0304), índice de horizontalidade (P=0,0110) e índice de área foliar remanescente (P<0,0001) após o corte para 15 cm. Por sua vez, os dosséis mais altos (30/15 cm e 45/15 cm) apresentaram maior peso dos perfilhos (P=0,0399), percentual de colmos vivos (P<0,0001), colmos mortos (P=0,0049) e lâminas foliares mortas (P<0,0077), e massa de serrapilheira (P=0,0028) após o corte. A manutenção do capim marandu com 15 cm por três meses antes do diferimento promove maior índice de área foliar e número de perfilhos com meristema apical no dossel forrageiro, características que podem contribuir para aumentar o crescimento da planta durante o período de diferimento...(AU)


The objective of this study was to understand how the strategy of defoliation prior to deferred grazing modifies the structure of Brachiaria brizantha cv. marandu (marandu grass) at the beginning of deferment. The following three defoliation strategies wer e evaluated: 15/15 cm canopy height of 15 cm in the three months prior to deferment; 30/15 cm canopy height of 30 cm in the preceding three months and defoliation to 15 cm at the beginning of deferment; 45/15 cm canopy height of 45 cm in the three preceding months and defoliation to 15 cm at the beginning of deferment. A complete randomized design with four replications was used. When compared to the 30/15 and 45/15 cm canopies, the 15/15 cm canopy exhibited a larger number of tillers (P<0.0001), especially tillers with apical meristem (P=0.0004), as well as a higher forage mass (P=0.0071), percentage of leaves (P=0.0005), extended plant height (P=0.0304), horizontality index (P=0.011), and remnant leaf area index (P<0.0001) after defoliation to 15 cm. On the other hand, higher canopies (30/15 cm and 45/15 cm) had a greater tiller weight (P=0.0399), percentage of live stems (P<0.0001), dead stems (P=0.0049) and dead leaves (P<0.0077), and leaf litter mass (P=0.0028) after defoliation. The maintenance of marandu grass at 15 cm for three months before deferred grazing promotes an increase in the leaf area index and in the number of tillers with apical meristem in the forage canopy. These characteristics may contribute to increase plant growth during deferred grazin..(AU)


Subject(s)
Animals , Plant Structures , Cell Plasticity , Brachiaria/classification , Seasons , Urea , Animal Feed
3.
Bol. ind. anim. (Impr.) ; 73(3): 212-219, 2016.
Article in Portuguese | VETINDEX | ID: biblio-1466859

ABSTRACT

Objetivou-se compreender como a estratégia de desfolhação prévia ao período de diferimento modifica a estrutura da Brachiaria brizantha cv. Marandu (capim marandu) no início do diferimento. Três estratégias de desfolhação avaliadas foram 15/15 cm: dossel com 15 cm nos três meses antecedentes ao diferimento; 30/15 cm: dossel com 30 cm nos três meses prévios e rebaixado para 15 cm no início do diferimento; 45/15 cm: dossel com 45 cm nos três meses prévios e rebaixado para 15 cm no início do diferimento. O delineamento inteiramente casualizado, com quatro repetições foi utilizado. Em comparação aos dosséis com 30/15 cm e 45/15 cm, o dossel com 15/15 cm apresentou maior (P<0,0001) número de perfilho, sobretudo perfilhos com meristema apical (P=0,0004) após o corte, bem como superior massa de forragem (P=0,0071), porcentagem de lâmina foliar viva (P=0,0005), altura da planta estendida (P=0,0304), índice de horizontalidade (P=0,0110) e índice de área foliar remanescente (P<0,0001) após o corte para 15 cm. Por sua vez, os dosséis mais altos (30/15 cm e 45/15 cm) apresentaram maior peso dos perfilhos (P=0,0399), percentual de colmos vivos (P<0,0001), colmos mortos (P=0,0049) e lâminas foliares mortas (P<0,0077), e massa de serrapilheira (P=0,0028) após o corte. A manutenção do capim marandu com 15 cm por três meses antes do diferimento promove maior índice de área foliar e número de perfilhos com meristema apical no dossel forrageiro, características que podem contribuir para aumentar o crescimento da planta durante o período de diferimento...


The objective of this study was to understand how the strategy of defoliation prior to deferred grazing modifies the structure of Brachiaria brizantha cv. marandu (marandu grass) at the beginning of deferment. The following three defoliation strategies wer e evaluated: 15/15 cm – canopy height of 15 cm in the three months prior to deferment; 30/15 cm – canopy height of 30 cm in the preceding three months and defoliation to 15 cm at the beginning of deferment; 45/15 cm – canopy height of 45 cm in the three preceding months and defoliation to 15 cm at the beginning of deferment. A complete randomized design with four replications was used. When compared to the 30/15 and 45/15 cm canopies, the 15/15 cm canopy exhibited a larger number of tillers (P<0.0001), especially tillers with apical meristem (P=0.0004), as well as a higher forage mass (P=0.0071), percentage of leaves (P=0.0005), extended plant height (P=0.0304), horizontality index (P=0.011), and remnant leaf area index (P<0.0001) after defoliation to 15 cm. On the other hand, higher canopies (30/15 cm and 45/15 cm) had a greater tiller weight (P=0.0399), percentage of live stems (P<0.0001), dead stems (P=0.0049) and dead leaves (P<0.0077), and leaf litter mass (P=0.0028) after defoliation. The maintenance of marandu grass at 15 cm for three months before deferred grazing promotes an increase in the leaf area index and in the number of tillers with apical meristem in the forage canopy. These characteristics may contribute to increase plant growth during deferred grazin..


Subject(s)
Animals , Brachiaria/classification , Seasons , Plant Structures , Cell Plasticity , Urea , Animal Feed
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