CHEMISTRY, 6

Author: MURRUZZU CATERINA.
Year: 2005.
University: BARCELONA.
Place of defense: UNIVERSITAT DE BARCELONA.
Place of preparation: PARC CIENTIFIC DE BARCELONA.

Summary: In this thesis has been submitted a new synthetic approach to the synthesis of aminopolioles biologically active from epoxides unsaturated. It has proposed a methodology for obtaining aminoazúcares with structure pirrolidina polihidroxilada basis of (2R, 3R) -2.3 -expoxipenten-1-ol. The opening of the latter with a nucleófilo nitrogen and the reaction of ring-closing metathesis have yielded a key intermediate, used in the synthesis of two compounds: 1,4-didesoxi-1 ,4-imino-D-alitol and 1.4-didesoxi-1 ,4-imino-D-ribitol. It has been suggested the first synthesis of desoximanojirimicina marked isotope with 13C on 3 carbon atoms. The synthesis has begun with the coupling reaction alcohol alílico corresponding substrate of epoxidación of Sharpless. In just 10 steps it has been possible to obtain the final product, using a methodology previously optimized in our research group. Currently being conducted experiments to learn nuclear magnetic resonance structure of the active site inhibitor of the enzyme. We have explored various avenues of access to potential new compounds with activity as inhibitors glicosidasas, funcionalizados with a secondary amine through substitutions alílicas catalyzed by palladium on the key intermediate used in the synthesis of desoximanojirimicina. It has obtained excellent results with the swainsonina, one of the most important inhibitors glicosidasa. The synthesis is based on the use of the same key intermediate used in the synthesis of desoximanojirimicina. The key reactions have been expoxidación of Sharpless, to introduce quiralidad; reaction ring-closing metathesis, parala training dela structure cíclia and dihidroxilaicón asymmetrical, parala introduction of genetic hydroxyl groups of the final product. Efforts have been made to the application of this methodology for the synthesis of compounds containing structure indolizina pentahidroxilada, but unfortunately has not been able to reach the expected outputs. It has proposed a new strategy for the synthesis of synthetic compounds structure esfingoide based on the reactions of exposidación of Sharpless and coupling between a alquino terminal and a olefine, reaching to obtain esfingadieninas protegías and esfinganinas with good yields. In the future it is intended to study the applications of the methodology for the synthesis of ceramides, fundamental constituents of the biological membranes.

Author: AGUSTÍ TÓ AGUSTÍ.
Year: 2005.
University: BARCELONA.
Place of defense: FACULTAT DE CIÈNCIES - DEPARTAMENT D'ENGINYERIA QUÍMICA.
Place of preparation: UNIVERSITAT DE BARCELONA - FACULTAT DE CIÈNCIES - DEPT. D'ENGINYERIA QUÍMICA.

Author: BACARDIT DALMASES ANNA.
Year: 2005.
University: BARCELONA.
Place of defense: FACULTAT DE QUÍMICA.
Place of preparation: EUET II.

Summary: Study of three alternatives to process píquel-curtición that reduce water consumption, reducing the generation of waste water and minimize its pollution load.

Author: FERNÁNDEZ FERNÁNDEZ M. DEL CARMEN.
Year: 2005.
University: SANTIAGO DE COMPOSTELA.
Place of defense: FACULTAD DE QUÍMICA.
Place of preparation: FACULTAD DE QUÍMICA.

Summary: This paper describes the synthesis and characterization of four large groups of ligands and metal complexes: Ligandos derivatives 1,4-bis (2'-formelfenil) -1.4 -dioxabutano, obtained by condensation between aldehyde and related diaminas, 1,4-bis (3-aminopropil) piperazine and 1,3-bis- (aminomethyl) -ciclohexano. This was done to isolate the ligand L1 'and the ligand L2 by crystallization mixtures of ethanol and acetonitrile, respectively. Ligandos derivatives 2.2 '- (ethane-1 ,2-diildiamino) bisbenzaldehido and amines: dietilentriamina, trietilentetraamina and tris (2-aminoetil) amine. These ligands were reacting with transition metal salts, postransicionales and lantánidos obtained mononuclear complexes stable for the case of ions transitional and postransicionales. Ligandos derivatives 2,6-Difomilpiridina and 2,6-Diacetilpiridina, some of whom were reacting with alkylating agents such as bromoacetonitrilo, acrylonitrile and hydrochloride 2-clorometilpiridina to obtain ligands due funcionalizados and compare them with their precursors. Techniques used for the characterization of ligands and their metal complexes were elemental analysis, IR spectroscopy, mass spectrometry, molar conductivity, determining magnetic moments, UV-Vis spectroscopy, NMR spectroscopy of 1H t 13C and X-ray diffraction of monocristal in cases where possible. We have studied the properties of fotofísicas complexes Eu (III) and Tb (III) with ligands L, L ', L13 and L14.

Author: CHOQUESILLO LAZARTE DUANE.
Year: 2005.
University: GRANADA.
Place of defense: FACULTAD DE FARMACIA.
Place of preparation: FACULTAD DE FARMACIA.

Summary: The Doctoral Thesis deals with the acid N - (2-piridlmetil) iminodiacetato (H2pmda) and its chelates with divalent cations of the first series of transition in the solid state. Based on the known capacity of metal chelates of iminodiacetatos to incorporate a ligand assistant and give ternary complex, raised the objectives which include the study of molecular and crystalline structure of ligand H2pmda and the study of the structure and properties the metal chelates as pmda as ternary complexes with mixed ligands, to establish conformational changes in the chelating pmda in the presence or absence of ligands assistants and study the interactions interligandos contributing to molecular recognition (hydrogen bond, pi interactions, and interactions pi CH / pi). The study of these compounds include, on the one hand, the structural X-ray Diffraction of monocristral and otherwise, of its membership and / or properties through elemental analysis techniques and thermal, spectral and / or magnetic. Acid H2pmda crystallizes as dipolar ion, with a proton transferred to the group "Ammonium" forming a link hydrogen intramolecular trifurcado. Pairs of ions stacked rings pirídinicos by their interactions pi, pi, engaging also in a network 3D through hydrogen bond. The chelating pmda acts, in all cases investigated, as a chelating tetradentado tripod also in the binary complexes of Cu (II) and Co (II) and Zn (II) exerts a bridging function through a group carboxylate type O-monoatómico or type mu-anti-anti respectively. The survey results show the remarkable flexibility conformacional of chelating pmda dependent on the presence or absence of ligands assistants or on the nature of the metal center configuration with electronic environments induce highly distorted (as in its complex with copper (II)) or shortly distorisionados (in their complexes with cobalt (II), nickel (II) or zinc (II)). Thus, the complex of copper (II) pmda takes shape mer-N2O + O (apical) in the absence of ligands assistants or in the presence of ligands monodentados, while adopting the conformation NO + N (h) + O (apical) in the presence of ligands assistants bidentados. In setting little distorisonados, pmda takes the shape of "reference" fac-NO2 + N (H), as in the case of all complex investigation with Ni (II) situation that deviate complexes type M (pmda ) (Hbim) 2 M (pmda) (pyc) with M = Co (II) and Zn (II) Hbim = benzimidazole and pyc = 2-piridincarboxamida where chelator pmda shows an unexpected shaping type mer-NO2 + N (H). Overall, it is noted that the coordination of the ligand assistant to chelate type M (pmda) establishes a preference coordinating its nitrogen heterocyclic by the trans position to link MN (aliphatic amino) pmda.

Author: Insa Aguilar Sara.
Year: 2005.
University: GIRONA.
Place of defense: Facultat de ciències.
Place of preparation: Facultat de ciències. Universitat de Girona.

Summary: Among the defects associated with the organoleptic wine highlights the so-called 'flavor cork' usually linked to the presence of cloroanisoles, which are products of microbial activity formed from the chlorophenols. This doctoral thesis, firstly, it offers analytical methodologies aimed primarily at identifying compounds clorofenólicos (2,4,6-triclorofenol, 2,3,4,6-tetraclorofenol and pentachlorophenol) in the quality control of the caps cork using solutions hidroalcohólicas as a means of maceration or extraction techniques and using solid phase extraction (SPE) and microextracción in solid phase (SPME) coupled to gas chromatography (GC). Secondly, in order to carry out the analysis cloroanisoles together with their precursors Matrix cork, it has evaluated a method based on the extraction with organic solvent, which has been applied to study different disposal systems of these analytes in the matrix above. Finally, we have proposed methodologies for the analysis of samples of wine, which on the one hand have been identified compounds clorofenólicos using SPME and the other, 2,4,6-tricloroanisol and 2,4,6 - tribromoanisol through the coupling of the PES and the injection of large volumes (LVI) in the chromatographic system.

Author: MATITO GRAS EDUARD.
Year: 2005.
University: GIRONA.
Place of defense: FACULTAD DE CIENCIAS.
Place of preparation: UNIVERSIDAD DE GIRONA.

Summary: In the literature on quantum mechanics are often descriptors based on the density of pairs or in the electron density, with varying success depending on the scope. To be meaningful chemical a descriptor must provide the definition of an atom in a molecule or, in any case, be able to identify regions of space molecular associated with any concept chemical (such as a lone pair or an area liaison between others). This line has proposed a number of schemes partition: the theory of atoms in molecules (AIM), the role of electronic location (ELF), celas of Voronoi, Hirshfeld atoms, atoms diffuse, and so on. The objective of this thesis is to explore descriptors based on the density of space partitions molecular type AIM, or ELF atoms diffuse, analyze descriptors that already exist with different levels of theory, propose new descriptors aromatic, while being analyzed the ability of these tools to discern between different mechanisms of chemical reaction.

Author: Presta Masó Susanna.
Year: 2005.
University: GIRONA.
Place of defense: Escola Politècnica Superior.
Place of preparation: Universitat de Girona y Universitat Politècnica de Catalunya.

Summary: The thesis conducted a detailed study of the major processes that occur during the removal of ink toner by flotation. That is the collision between air bubbles and particles of ink, l'accession of ink to the surface of the air bubbles and eventually eliminating the aggregates formed. First there has been a study of the accession process for the ink to the surface of air bubbles through the use of artificial vision. The results have shown that an excess of surfactant produces a decrease in the amount of ink combined with the surface of the air bubble and hence a decrease in the effectiveness of the flotation process. The characterization of the air bubbles present in a cell flotation has shown that the airflow as the stirrer speed up the final distribution of bubble diameters. The study of the process of eliminating ink floating in the absence of cellulosic fibers has shown that the variables studied physico have the greater influence on the process of elimination of ink toner by flotation. Finally cellulosic fibers were added to the suspension. It has been shown that removal is achieved good ink as long as the hydrodynamic conditions are right.

Author: Aranda Olmedo M. Isabel.
Year: 2005.
University: GRANADA.
Place of defense: Estación Experimental del Zaidín (CSIC).
Place of preparation: Universidad de Granada.

Summary: Pseudomonas putida mt - 2 is a bacterium capable of adapting to a wide range of environmental conditions. This feature is probably the result of its developed system of gene regulation. Its genome encodes proteins numerous regulatory function and a number of alternative sigma factors that allow the expression of different sets of genes in different situations. Along with this, P. Putida introduced in the chromosome several hundred copies of a extragénico (SPR), which characterizes and could have a role in the general expression of genes chromosome. In addition to the specific regulation of genes belonging to the same path, there is an overall regulation, which coordinates all the functions of the cell as a whole and that depends on a variety of physiological parameters related to the energy state of the cell. Two of the regulators involved in the overall control of this bacterium are proteins IIANtr and Crc (products of genes ptsN and crc, respectively). It has shown the role of these proteins in the suppression of promoters dependent? 54 of the route TOL degradation of toluene codified in plasmid pWW0. Moreover, it has been observed that there is a complex mechanism that regulates expression of the gene encoding the factor? 54. Finally, we can say that genetic factors involved in the response of P. Putida to environmental changes vary depending on the stimulation of the trigger mechanism for adaptation. Pseudomonas putida is a clear example of the complex web of regulation deployed by many bacteria to adapt to the resources present in the environment and reduce the energy cost of its activity.

Author: NACHER ALEJOS ANA.
Year: 2005.
University: COMPLUTENSE DE MADRID.
Place of defense: FACULTAD DE CIENCIAS QUÍMICAS.
Place of preparation: FACULTAD DE QUÍMICAS.

Summary: Much is currently being investigated in the field of fuel cells as power generator devices. This paper will focus on two of the numerous parties that possess these devices, which are stamps and polymeric membrane protein polymer driving. This has been elected several polymeric systems that are composed of thermoplastic elastomers and. In the case of the stamps, as their function is to foster a perfect assembly Jan l aforementioned device has been used HSBS; EPM and silica. For the typical procedures in the handling of some polymers were prepared films. These films were characterized structurally to know their properties and thus consider whether they are fit for their application as stamps. In the case of polymeric membranes driving protónica have chosen three systems, consisting of: NR / HSBS / DB, NR / HSBS / PS and NR / HSBS / silica. They were treated as for the previous system to the preparation of the films. By the reaction of sulphation films prepared acquire feature driver protónico. Once this is the characterization of membrane sulfonadas and compared with non sulfonadas to give explanation to various behaviors. Techniques used for the characterization of both the stamps as of the membranes are: DMA, DSC, IR, mechanical properties. Lastly, these membranes are characterized by driving protónica of impedance spectroscopy technique Complex. Such broad technical knowledge that is happening when we membrane simulating the conditions of work in a fuel cell.

Author: FERNÁNDEZ HERNÁNDEZ JESÚS MIGUEL.
Year: 2005.
University: MURCIA.
Place of defense: FACULTAD DE BIOLOGÍA.
Place of preparation: FACULTAD DE QUÍMICA.

Summary: This thesis describes the synthesis, characterization and reactivity of new acetonil complex Pd (II) Tt (II) and Pt (IV). It has been divided into five chapters and an appendix that contains the work done in the rooms at Bristol University and the University of North Carolina, alkylation alílica asymmetric catalyzed by palladium, and the insertion of olefins funcionalizadas in palladium link rents, respectively. The first chapter is a general introduction on endolatos and cetonilos Transition metal described in the literature, showing how coordination ligand, the synthesis methods used and the salient features of the reactivity of these complexes. The second chapter describes the synthesis of cetonil complex Pd (II). Thus, for reaction transmetalación between a (acetonil) mercury and various salts Pd (II) was prepared compound [Pd (CH2C (O)) I Cl] n. This complex is the acetonil derivative palladium simplest described so far. By owning only ligands as chlorine and acetonilo, has been shown to be extremely useful as a product of departure to prepare for reactions with different ligands (fosfinas amine, ligands giving S.ligandos anionic), acetonil complex Pd (II), which would hardly accessible by other preparation methods, and describes situations links not observed previously in the literature. In addition, from crystal structures and IR spectra of the complexes prepared Pd (II) has been allocated for the first time interval where the band corresponding to the vibration of C = O voltage of a ligand cetonilo bridge and terminal . It also has studied the reactivity of acetonil complex molecules versus unsaturated. Thus, by reaction with isocianuros isolate themselves, the products of coordination and integration in the link palladium cetonilo. The insertion of isocianuro the link paladio-cetonilo passes with the formation of ligand beta-cetoenamina. From the study of crystalline structures and data from infrared and nuclear magnetic resonance of the complexes studied is concluded that there relocation of cargo along the ligand beta-cetoenamina ciclopaladiado. Finally, it describes the preparation of the first insertion of olefins complex or cumuenos the link paladio-cetonilo. The third chapter describes the synthesis of new cetonil complex Pt (II) and Pt (IV). For reaction of a (acetonil) mercury salt Zeise gives a cetonil ethylene complex Pt (II), which is very useful as a product of departure for the synthesis of a wide variety of monoacetonil complex Pt (II) with different ligands (neutral and / or anionic). In the same chapter describes the preparation of complex Pt (IV), K [Pt2 (CH2C (O) Me (mu-Cl) 3], the first composed of the literature result of successive reactions transmetalación normal and redox. It is also the first complex organometálico of Pt (IV) with three halogen acting as a bridge and the first tris (cetonil) complex of any metal transition. As of this product have been developed various tris (acetonil) complex Pt (IV) by reactions with different ligands. Lastly, tratala preparation of mono-, and Bis - Tris (acetonil) complex Pt (IV) by reaction of oxidative addition of CICHC (O) Me, BrCHC (O) Ph, or Mel Cl to cetonil complex Pt ( II), being the first time that it applies this method for the synthesis of acetinol complex Pt (IV). The final section of this chapter deals with the characterization of complex Pt (II) and Pt (IV) and describes the first crystal structures of cetonilos of Pt (IV), and alkyl complex Pt (II) type cis- [Pt (alkyl) Cl2 (olefins)]. The fourth chapter covers the share exper 8 imental 32nd where detailed preparation, analytical and spectroscopic data of the complexes synthesized. And the fifth is reserved for conclusions.

Author: CHAMYMAGGI MARÍA CRISTINA.
Year: 2005.
University: LA LAGUNA.
Place of defense: INSTITUTO UNIVERSITARIO DE BIOORGANICA ATONIO GONZALEZ.
Place of preparation: UNIVERSIDAD DE LA LAGUNA.

Summary: The biotransformation is the technique by which it achieves the chemical transformation of a substrate using purified enzymes or microorganisms. When there is a direct relationship between the substrate and the metabolites produced by the microorganism talking about biotransformation similar or directed, and when it is not talking about biotransformation xenobiótica. This report describes the results when dealing with diterpenos skeleton ent-pimaradieno with the fungus Gibberella fujikuroi using a similar methodology and diterpenos with skeleton estemodano with the fungus Mucor plumbeus applying a technique xenobiótica. The biotransformations similar aims to study the enzyme system of the microorganism, better relationship enzima-sustrato and gain derived metabolites similar to those produced by the fungus, which are difficult to obtain through traditional synthetic chemistry. It describes the incubation of four ent-pimaradienos where amending various functional groups, as well as their positions, checking their effect. It notes that the reaction is the epoxidación twice link endocíclico (positions C7-C8 or C9-C11), which tends to regroup to give a ketone in C7, hydroxylation Preferred also observed in the positions C6 C9 and C14. Can not get oxidized metabolites at C-19, a key step in obtaining gibberellins and kaurenolidas. The change in the position of the noble liaison C7-C8 to C9-C11 alters the behavior of enzymes, reducing yields. Similarly, the presence of a group in C19 causes acid oxidation in C1 until ketone. Stresses the incubation of hydrocarbon, which generated only a metabolite highly oxidized. The biotransformations xenobiotic seeks explore the possibilities offered by various microorganisms to get substrates with a value added from other affordable. It describes the incubation of two diterpenos estemodánicos, whose structure resembles substrates with a high interest in their biological properties. Both are derived metabolites incubaciones new hydroxyl groups in the molecule, with a certain parallels with previous results obtained with the fungus M.plumbeus on other terpenos and is the preference for oxidize in the ring A, in some cases with yields that may be considered acceptable for a biotransformation. Similarly, it is noted that the grouping may suffer rings C / D estemodano, when subjected to treatment with anhydrous acetic both acetic acid as pyridine, to generate a new skeleton has been called pre-estemodano.

Author: CORDOVA GUERRERO IVAN.
Year: 2005.
University: LA LAGUNA.
Place of defense: INSTITUTO UNIVERSITARIO DE BIOORGANICA ANTONIO GONZÁLEZ.
Place of preparation: INSTITUTO UNIVERSITARIO DE BIOORGANICA ANTONIO GONZALEZ.

Summary: The information contained in this thesis refers to the isolation, purification and the elucidation of metabolites obtained from Salivas pachyphylla and clevelandii, and the search for bioactive products through the synthesis aimed at diversity in the area of chemical compounds type diterpeno. The introduction provides a brief history of the birth of compounds of biological interest, describing the importance of the studies phytochemicals and sínteticos of them for implementation in the various fields of natural sciences. Chapter 1 shows the techniques of isolation, purification and the results obtained from spectroscopic delos metabolites Sage pachyphylla and clevelandii. Chapter 2 presents the development synthetic oriented generation potential diterpenos bioactive type abietano, and derivatization of them to assess their biological activity. Chapter 3 describes the chemical synthesis and the elucidation of different analogues diméricos of compounds anticancersoso Clerocidina. Finally Chapter 4 describes the results of tests of antimicrobial activity and citotoxica of goods and intermediate described in this thesis.

Author: QUINTANA HERNÁNDEZ NAIRA.
Year: 2005.
University: LA LAGUNA.
Place of defense: INSTITUTO UNIVERSITARIO DE BIOORGANICA ANTONIO GONZÁLEZ.
Place of preparation: INSTITUTO DE PRODUCTOS NATURALES Y AGROBIOLÓGICA (CSIC).

Summary: This thesis has been set up and lead for the first time in in vitro culture of roots transform Plocama péndula, whose growth was genetically induced with the bacterium Agrobacterium rhizogenes. Additionally, we established the optimum conditions for growth in the cultivation of these roots. Her genetic transformation was confirmed by molecular analysis of their DNA. Of the processed roots of this kind has been obtained five new anthraquinones, which we called, balonona, balonona methyl ether, and plocamanonas A, B and C. A sixth component of this type, dimethyl ether of lucidina, has now found for the first time in nature. From these roots, we also isolated fifteen anthraquinones already known that we have identified by spectroscopic techniques as: 1-hidroxi-2-metilantraquinona, tectoquinona, 1-metil ether of rubiadina, ethyl ester dela munjistina, ibericina, dimethyl ether of alizarina, 1 - methyl ether of alizarina, 3-metil ether of lucidina, 3-metil ether of munjistina ethyl ester, 3-hidroxi-2-hidroximetil-antraquinona, 1-metil ether of rubiadina, dimethyl ether dela rubiadina, 1, 2 - dimethyl ether of antragalol, rubiadina and ethyl ether of damnacanthol. We obtained also from growing roots in vitro two new triterpenes pentacíclicos, 3-acetato acid 3-epi-pomólico and acid baloico. Of the roots natural P.pendula we got two new anthraquinones in the chemical literature, we called chionona and plocamanona D. In addition, we have isolated the dimethyl ether dela isoziganeína for the first time as a natural product. Moreover, we have obtained a new naftoprinao, 6-metil ether of mollugina, and a compound nafthohidroquinónico, plocanaftin, we have gained for the first time as a natural product. We have also isolated from the roots nineteen natural anthraquinones already known that we identified as 1-hidroxi-2-metilantraquinona, tectoquinona, 3-metil ether of rubiadina, ethyl ether of munjistina, ibericina, 1-metil ether of alizarina, 1 - methyl Ether of rubiadina, 1,2-dimetil ether of antragalol, rubiadina, ethyl ether of damnacantol, isoziganeína, methyl ether of lucidina, 1-dimetil ether of antragalol, methyl ether of damnacantol, digiferruginol, 3-hidroxi-1- metoxi-2-carbometoxi-9 ,10-antraquinona, 1-metiléter of xantopurpurina, 5-metil ether of morindona and 5-metil ether of isoziganeína. Nine of these anthraquinones were different from those isolated in vitro culture. We have also obtained the three new natural roots triterpenes: ácido-3-epi-pomólico, its acetate and methyl ester acid 19-hidroxi-oleanónico.

Author: HERNANDEZ RODRIGUEZ JUAN NICOLÁS.
Year: 2005.
University: LA LAGUNA.
Place of defense: INSTITUTO UNIVERSITARIO DE BIOORGANICA ANTONIO GONZALEZ.
Place of preparation: INSTITUTO UNIVERSITARIO DE BIOORGANICA.

Summary: The thesis content eminently synthetic get synthesis alfadiaminoácidos natural synthesis alfaaminoácidos cyclical basis of a new sinton quimioselectivo is described. They show two new methods of protection of amino acids, as well as a new method of protection.

Author: POATER TEIXIDOR ALBERT.
Year: 2005.
University: GIRONA.
Place of defense: FACULTAT DE CIÉNCIES.
Place of preparation: INSTITUT DE QUÍMICA COMPUTACIONAL.

Summary: The thesis has been a multidisciplinary working in the fields of theoretical chemistry inorganic and organometálica. The thesis is well defined by different sections: complex of copper (regioespecificidad of CH activation, activation reversible H / D promoted by complexes of Cu (I) with ligands triazamacrocíclicos; electronic properties of organometallic complexes of Cu (III); activació liaison CC complex levels in copper traazamacrocíclicos; Complex dinucleares macrocíclicos hexaaza Cu (II) obtained from the reaction of derivatives of Cu (I) with molecular oxygen; Inserting oxygen complexes dinucleares copper compounds ligands triaaza), clusters of copper (Molecular Structure and liaison with copper clusters DO), ruthenium complexes (new ruthenium complex with ligand 9aneS3 and fenantrolina: complexes of Ru (II) ligand aquiral rotational presenting atroposiomeria: complexes of Ru (II) with the ligand bpea and phosphine ligands and dimethylsulfoxide), Schrock catalysts (structural and dynamic properties of catalysts Mo and W; metastasis of olefins with catalysts imido-Mo W, and alquilidin-Re). And finally there is a set of case studies to understand specific questions: complex trinucleares platinum with interactions Pt-Pt direct regioselectividad intramolecular the reaction of Pawson-Khand with C60; estereodiscriminación in complexes or ligands fosfinotiolato and aminotiolato.

Author: MASLLORENS LLINÀS ESTER.
Year: 2005.
University: GIRONA.
Place of defense: UNIVERSIDAD DE GIRONA.
Place of preparation: UNIVERSITAT DE GIRONA.

Author: MARGUI GRABULOSA EVA.
Year: 2005.
University: GIRONA.
Place of defense: UNVIERSITAT DE GIRONA.
Place of preparation: UNIVERSITAT DE GIRONA.

Author: MARGUI GRABULOSA EVA.
Year: 2005.
University: GIRONA.
Place of defense: UNIVERSITAT DE GIRONA.
Place of preparation: UNIVERSITAT DE GIRONA.

Author: POATER TEIXIDOR ALBERT.
Year: 2005.
University: GIRONA.
Place of defense: FACULTAT DE CIÉNCIES.
Place of preparation: INSTITU DE QUÍMICA COMPUTACIONAL.

Summary: The thesis has been a multidisciplinary working in the fields of theoretical chemistry inorganic and organometálica. The thesis is well defined by different sections: complex of copper (regioespecificidad of activation Ch, activation reversible H / D promoted by complexes of Cu (I) with ligands triazamacrocíclicos: electronic properties of organometallic complexes of Cu (III); activació links CC, complex levels of copper traazamacrocíclicos: Complex dinucleares macrocíclicos hexaaza Cu (II) obtained from the reaction of derivatives of Cu (I) with molecular oxygen; Inserting oxygen complexes dinucleares copper compounds ligands triaaza) clusters copper (Molecular Structure and liaison with copper clusters CO), ruthenium complexes (new ruthenium complex with ligand 9aneS3 and fenantrolina: complexes of Ru (II) conligando aquiral rotational presenting atroposiomeria; complexes of Ru (II) with the ligand bpea and phosphine ligands and dimethylsulfoxide), Schrock catalysts (structural and dynamic properties of catalysts Mo and W; metátesis of olefins with catalysts imido-Mo W, and alquilidin-Re). And finally there is a series of case studies designed for specific questions: complex trinucleares platinum with interactions Pt-Pt direct regioselectividad intramolecular the reaction of Pawson-Khand with C60; estereodiscriminación in Ni complexes with ligands fosfinotiolato and aminotiolato.