Estudo geológico e geofísico da falha de carnaubais, Bacia Potiguar-RN, e implicações neotectônicas

The segment of Carnaubais Fault located in the southeasthern portion of Guamaré Graben (Potiguar Basin) was studied. Several structures were detected and some of them strongly suggest that the last movements in Carnaubais Fault are of Neotectonic age. The study comprises an integrated interpretation of geologic, geomorphologic and geophysical data (gravimetry, magnetometry, resistivity, and self potential methods). According to the size of the studied areas, two approaches were used in this research. The first approach is of a regional nature and was conducted in an area, hereafter named Regional Area, having approximately 6,000 km2 and localized in the northern portion of Rio Grande do Norte state, around Macau city. The second approach comprises detailled studies of two small areas inside the Regional Area: the Camurupim and São Bento areas. Gravimetric and topographic data were used in the Regional Area. A separation into regional and residual components were conducted both on gravimetric and topographic data. The interpretation of the residual component of the gravimetric data allows a precise mapping of the borders of the Guamaré Graben. The regional component features of the topographic data are controlled by the pair of conjugate faults composed by the Carnaubais Fault (NE direction) and the Afonso Bezerra Fault (NW direction). On the other hand, the residual component of the topographic data shows that river valleis of NW direction are sharply interrupted where they intersect Carnaubais Fault. This fact is interpreted as an evidency that the last significant moviments occured in the Carnaubais Fault. Geologic, geomorphologic and geophysical data (magnetometry, resistivity, and self potential methods) were used in the Camurupim Area. The geologic mapping allows to identify five lithophacies unities. The first two unities (from base to top) were interpreted as composing a marine (or transitional) depositional sequency while the other were interpreted is composing a continental depositional sequence. The two sequences are clearly separated of an erosional discordance. The unities grouped in the marine sequence are composed by calcarenites (Unity A) and mudstones (Unity B). Unity A was deposited in a shalow plataform while Unity B, in a tidal flat. The unities grouped in the continental sequence are composed of conglomerate (Unity C) and sandstones (Unities D and E). Unities C and D are fluvial deposits while unity E is an eolian deposit. Unities A and B can be stratigraphycally correlated with Guamaré Formation. Unities C and D present three possible correlations. They may be correlated with Tibau Formation; or with Barreiras Formation; or with a clastic sediment deposit, commonly found in some rivers of Rio Grande do Norte state, and statigraphycally positioned above Barreiras Formation. Based on the decrease of the grain sizes from base to top both on unities C and D, it is proposed that these unities are correlated with the clastic sediment above mentioned. In this case, these unities would have, at least, Pleistocenic age. Finally, it is proposed that Unity E represent an eolian deposit that sufferred recent changes (at least in the Quaternary). The integrated interpretation of hydrographic, morphologic and geophysical data from Camurupim Area shows that Carnaubais Fault is locally composed by a system of several paralel subvertical faults. The fault presenting the larger vertical slip controls the valley of Camurupim river and separates the area in two blocks; in the nothern block the top of the Jandaira limestone is deeper than in the southern block. In addition, at least one of the faults in the northern block is cutting the whole sedimentary section. Because unities C , D, and/or E may be of Quaternary age, tectonic moviments possibly occured in Carnaubais Fault during this period. Detailled geologic mapping were conducted in beachrocks found in São Bento Area. This area is located at the intersection of the coast line with the Carnaubais Fault. The detected structures in the beachrocks are very similar to those caused by fragile deformations. The structures mapped in the beachrocks are consistent with a stress field with maximun compressional stress in E-W direction and extensional stress in the N-S direction. Since the Carnaubais Fault has a NE direction, it is optimally positioned to suffer tectonic movements under the action of such stress field. In addition, the shape of the coastal line appear to be controlled by the Carnaubais Fault. Furthemore, the observed structures in Camurupim Área are consistent with this stress field. These facts are interpreted as evidences that Carnaubais Fault and beachrocks suffered coupled tectonic movements. These moviments are of Neotectonic age because the beachrocks present ages less than 16,000 years

Estudo teórico de intermediários tetraédricos acidez / basicidade e estereosseletividade enzimáticos

The present work aimed first, the theoretical study of tetrahedral intermediate stability formed from carbonyl addition reactions using the second (MP2) and third (MP3) order Møller–Plesset perturbation theory. Linear correlations between electronic energy difference of reactions with Wiberg Indexes and C-O bond lengths were obtained, and was observed that the stability of adducts formed depends directly of electronic density involved between these atoms. The knowing of electronic parameters of these structures has an important hole due to the large use on reactions that in his course forms this tetrahedral intermediate. Employing the ONIOM (B3LYP:AMBER) methodology, was evaluated the stereoselectivity of a enzymatic reaction between CAL B enzyme and a long chain ester. In this study, were obtained the electronic energies of ground state and intermediate state of transesterification rate-determing step from two possible proquirals faces Re and Si. The objective was study the enantioselectivity of CAL B and rationalizes it using quantum theory of atoms in molecules (QTAIM). A theoretical study employing inorganic compounds was performed using ab initio CBS-QB3 method aiming to find a link between thermodynamic and equilibrium involving acids and bases. The results observed showed an excellent relationship between difference in Gibbs free energy, ΔG of acid dissociation reaction and ΔG of hydrolysis reaction of the corresponding conjugate base. It was also observed, a relationship between ΔG of hydrolysis reaction of conjugate acids and their corresponding atomic radius showing that stability plays an important role in hydrolysis reactions. The importance of solvation in acid/base behavior when compared to theoretical and experimental ΔG´s also was evaluated.