Les modèles SU(2)xSU(2)xU(1) représentent une étape intermédiaire motivée par l'unification des groupes de jauge du Modèle Standard (MS). Un groupe de jauge étendu, par rapport a celui du MS, implique l'existence de nouveaux bosons de jauge, neutres et charges. Ces bosons dénotés Z' et W' sont recherches activement au Large Hadron Collider (LHC). Sur la base d'une analyse globale récente des contraintes sur ces modèles, provenant des expériences a basse énergie et du LEP, nous effectuons une analyse numérique au Leading Order (LO) des différentes signatures au LHC. Nous montrons que les sections efficaces totales pour les leptons et les paires de quarks de troisième génération, expérimentalement facilement accessibles, fournissent individuellement qu'uneinformation partielles sur le modèle réalise dans la nature. En revanche, les corrélations de ces mêmes sections efficaces pourraient bien conduire a une identification unique. Par la suite, nous étudions la production électrofaible d'une paire de quarks top au Next-to-Leading Order dans les extensions du MS prédisant un boson Z' supplémentaire et en supposant des couplages génériqueset diagonaux dans la base des saveurs. Nous calculons les corrections virtuelles et réelles a l'ordre de O(alS*alW^2) et les implémentons dans le générateur d'événements Monte Carlo POWHEG BOX qui permet de réaliser de manière cohérente la fusion du calcul QCD NLO avec les parton showers. Nousconstatons que les corrections QCD NLO peuvent être très importantes, mais que les K-facteurs restent modestes dans la région de masse invariante centrée autour de la masse de la résonance. / General SU(2)x SU(2)x U(1) models represent a well-motivated intermediate step towards the unication of the Standard Model (SM) gauge groups. Extended gauge group sector, as compared to that of the SM, leads to additional neutral and charged gauge bosons. These so-called Z' and W' bosons are actively searched for at the Large Hadron Collider (LHC). Based on a recent global analysis of low-energy and LEP constraints of these models, we perform numerical scans of their various signals at the LHC at Leading Order accuracy. We show that total cross sections for lepton and third-generation quark pairs, while experimentally easily accessible, provide individually only partial information about the model realized in Nature. In contrast, correlations of these cross sections in the neutral and charged current channels may well lead to a unique identification. Subsequently we study the electroweak top-pair production at Next-to-leading Order (NLO) accuracy in the SM extensions with an additional Z' boson assuming general flavour-diagonal couplings. We calculate the virtual and real corrections at order O(alS*alW^2) and implement them in the POWHEG BOX framework which allows for consistent matching of NLO QCD calculations with parton showers. We find that the NLO corrections can be very important but the K-factors in the invariant mass region around the resonance mass are modest.

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Hadronic collider experiments have played a major role in particle physics phenomenology over the last few decades. Data recorded at the Tevatron at Fermilab is still of interest, and its successor, the Large Hadron Collider (LHC) at CERN, has recently announced the discovery of a particle consistent with the Standard Model Higgs boson. Hadronic colliders look set to guide the field for the next fifteen years or more, with the discovery of more particles anticipated. The discovery and detailed study of new particles relies crucially on the availability of high-precision theoretical predictions for both the signal and background processes. This requires observables to be calculated to next-to-leading order (NLO) in perturbative quantum chromodynamics (QCD). Many hadroproduction processes of interest contain multiple particles in the final state. Until recently, this caused a bottleneck in NLO QCD calculations, due to the difficulty in calculating one-loop corrections to processes involving three or more final state particles. Spectacular developments in on-shell methods over the last six years have made these calculations feasible, allowing highly accurate predictions for final state observables at the Tevatron and LHC. A particular realisation of on-shell methods, generalised unitarity, is used to compute the NLO QCD cross-sections and distributions for two processes: the hadroproduction of W⁺ W^-jj, and the hadroproduction of W⁺ W^-jj. The NLO corrections to both processes serve to reduce the scale dependence of the results significantly, while having a moderate effect on the central scale choice cross-sections, and leaving the shapes of the kinematic distributions mostly unchanged. Additionally, the gluon fusion contribution to the next-to-next-to-leading order (NNLO) QCD corrections to W⁺ W^-j productions are studied. These contributions are found to be highly depen- dent on the kinematic cuts used. For cuts used in Higgs searches, the gluon fusion effect can be as large as the NLO scale uncertainty, and should not be neglected. All of the higher-order QCD corrections increase the accuracy and reliability of the theoretical predictions at hadronic colliders.

Cette thèse a pour objet l'étude de divers sujets liés à la physique du LHC et à ses prédictions. Nous nous sommes dans un premier temps intéressés à la recherche au LHC d'un boson de Higgs léger ($M_H\simeq 120$ GeV) et boosté ($p_{t,H}>200$ GeV) dans le canal $pp\rightarrow WH$ et $pp\rightarrow ZH$ avec $H\rightarrow b\bar b$. Nous avons montré comment, à partir d'une analyse de la sous-structure des jets en deux étapes respectivement appelées ``mass-drop'' et ``filtering'', il est possible de réduire de manière significative les divers backgrounds (mass-drop) et d'améliorer la résolution en masse lors de la reconstruction du Higgs (filtering). Cela nous a permis de rendre prometteur ce canal de recherche au LHC, longtemps considéré comme trop difficile. A partir de là nous nous sommes concentrés plus particulièrement sur la procédure du ``filtering'', qui permet de supprimer autant que possible l'effet du bruit de fond diffus que constituent l'underlying-event et le pile-up, en majeur partie responsable de la dégradation de la résolution. Nous avons optimisé ses paramètres à partir d'une analyse semi-analytique, ce qui nous a conduits à l'étude de la structure des ``non-global'' logarithms qui interviennent lors du calcul de la distribution en masse du Higgs. Finalement, nous nous sommes penchés sur les processus dont la série perturbative présente une mauvaise convergence au next-to-leading (NLO) order pour certaines observables, une caractéristique que nous avions en particulier remarquée pour les processus Z+jet et W+jet à grand $p_t$ lors de notre première étude sur le Higgs. Cet aspect est important car cette mauvaise convergence induit une perte de confiance sur les prédictions résultant des calculs perturbatifs. Il devient donc nécessaire d'examiner les ordres supérieurs, ce que permet de façon approximative un nouvel outil que nous avons élaboré, appelé ``LoopSim'', qui combine divers ordres de la théorie des perturbations de manière à annuler les divergences molles et collinéaires qui apparaissent inévitablement.

In this study, two series of polymers based on benzobisthiazole were synthesized. The poly(benzobisthiazoles) (PBTs) have been synthesized by the solution polycondensation of 2,5-diamino-1,4-benzenedithiol in poly(phosphoric acid)s (PPA). The diacids used were systematically varied to find the best for the solubilization of the aromatic heterocyclic rigid-rod polymers. The role of PPA is identified and the effects of phosphorous pentoxide and water on PBT during polycondensation are discussed. Polymer properties such as the inherent viscosity, decomposition temperature are correlated to systematically varied diacids. Finally, the effect of diacid architecture on the synthesis and microstructure of PBT is studied. The results are further discussed in terms of resonance, symmetry, and solubilization of the diacids. Next, we extend the rigidity and resonance of benzobisthiazole for the application as second-order nonlinear optics. Novel nonlinear optical (NLO) polyimides containing benzobisthiazole chromophores have been synthesized. The soluble polyimides containing different ratios of carboxylic acids (COOH) were first prepared and the precursors of NLO chromophores reacted with those carboxylic acids, followed by the benzobisthiazole derived chromophores synthesized at 300 oC under vaccum. The formation of benzobisthiazole was evidenced by FTIR and UV-vis spectra in combination with the analysis of model polyimides. The excellent thermal properties of those NLO polyimides were examined by TGA and TMA. PI-1 shows thermal decomposition temperature as high as 554 oC at 10 wt % loss and a Tg of 324 oC. The amorphous morphology of those polyimides was verified by XRD traces and some ordered alignments were found, due to the rigidity of the benzobisthiazole derivatize chromophores. The electrooptic coefficient of PI-1 (r33 = 5.3 pm/V) was obtained.

O trabalho apresenta a síntese e a caracterização de novos compostos heterocíclicos benzazólicos dos tipos 2-(4’-aminofenil)-6-nitrobenzazóis fluorescentes por apresentar provável transferência de carga intramolecular no estado excitado (ICT) e iminas aromáticas basedas nos compostos 2-(4’-amino-2’- hidroxifenil)-6-nitrobenzazóis fluorescentes devido a mecanismo de transferência protônica intramolecular no estado excitado (ESIPT). Estes compostos foram caracterizados por espectroscopia de absorção na região do Infravermelho, ressonância magnética nuclear de hidrogênio (1H-RMN). Foram realizados estudos fotofísicos através das espectroscopia de absorção na região do ultravioleta-visível e de emissão de fluorescência, determinando assim, os prováveis estados eletrônicos excitados em solventes polares e apolares. / This work presents the synthesis and characterization of new fluorescent heterocyclic derivatives based on 2-(4'-aminophenyl)-6-nitrobenzazoles, as well as aromatic imines based on 2-(4'-amino-2'-hydroxyphenyl)-6-nitrobenzazoles. These molecules are photoactive due to an intramolecular proton transfer in the excited state (ESIPT) or a intramolecular charge transfer (ICT) mechanism. These compounds were characterized by infrared spectroscopy and nuclear magnetic resonance 1H-NMR. Photophysical studies were performed using the absorption spectroscopy in the ultraviolet-visible and fluorescence emission, thereby determining the excited electronic states in polar and nonpolar solvents.

O trabalho apresenta a síntese e a caracterização de novos compostos heterocíclicos benzazólicos dos tipos 2-(4’-aminofenil)-6-nitrobenzazóis fluorescentes por apresentar provável transferência de carga intramolecular no estado excitado (ICT) e iminas aromáticas basedas nos compostos 2-(4’-amino-2’- hidroxifenil)-6-nitrobenzazóis fluorescentes devido a mecanismo de transferência protônica intramolecular no estado excitado (ESIPT). Estes compostos foram caracterizados por espectroscopia de absorção na região do Infravermelho, ressonância magnética nuclear de hidrogênio (1H-RMN). Foram realizados estudos fotofísicos através das espectroscopia de absorção na região do ultravioleta-visível e de emissão de fluorescência, determinando assim, os prováveis estados eletrônicos excitados em solventes polares e apolares. / This work presents the synthesis and characterization of new fluorescent heterocyclic derivatives based on 2-(4'-aminophenyl)-6-nitrobenzazoles, as well as aromatic imines based on 2-(4'-amino-2'-hydroxyphenyl)-6-nitrobenzazoles. These molecules are photoactive due to an intramolecular proton transfer in the excited state (ESIPT) or a intramolecular charge transfer (ICT) mechanism. These compounds were characterized by infrared spectroscopy and nuclear magnetic resonance 1H-NMR. Photophysical studies were performed using the absorption spectroscopy in the ultraviolet-visible and fluorescence emission, thereby determining the excited electronic states in polar and nonpolar solvents.

O trabalho apresenta a síntese e a caracterização de novos compostos heterocíclicos benzazólicos dos tipos 2-(4’-aminofenil)-6-nitrobenzazóis fluorescentes por apresentar provável transferência de carga intramolecular no estado excitado (ICT) e iminas aromáticas basedas nos compostos 2-(4’-amino-2’- hidroxifenil)-6-nitrobenzazóis fluorescentes devido a mecanismo de transferência protônica intramolecular no estado excitado (ESIPT). Estes compostos foram caracterizados por espectroscopia de absorção na região do Infravermelho, ressonância magnética nuclear de hidrogênio (1H-RMN). Foram realizados estudos fotofísicos através das espectroscopia de absorção na região do ultravioleta-visível e de emissão de fluorescência, determinando assim, os prováveis estados eletrônicos excitados em solventes polares e apolares. / This work presents the synthesis and characterization of new fluorescent heterocyclic derivatives based on 2-(4'-aminophenyl)-6-nitrobenzazoles, as well as aromatic imines based on 2-(4'-amino-2'-hydroxyphenyl)-6-nitrobenzazoles. These molecules are photoactive due to an intramolecular proton transfer in the excited state (ESIPT) or a intramolecular charge transfer (ICT) mechanism. These compounds were characterized by infrared spectroscopy and nuclear magnetic resonance 1H-NMR. Photophysical studies were performed using the absorption spectroscopy in the ultraviolet-visible and fluorescence emission, thereby determining the excited electronic states in polar and nonpolar solvents.

Title: Molecular crystals for NLO applications - compounds of 1H-pyrazole-carboxamidine Author: Bc. Soňa Kohúteková Department: Department of Inorganic Chemistry Supervisor: prof. RNDr. Ivan Němec, Ph.D. Abstract: The aim of this diploma thesis is preparation and characterisation of novel compounds of 1H-pyrazole-carboxamidine in consideration of their potential application in the field of nonlinear optics. This thesis is focused on preparation of crystalline salts or adducts combining 1H-pyrazole-carboxamidine with selected inorganic and organic acids. Prepared materials were characterised mainly by the means of vibrational spectroscopy and X-ray diffraction analysis. Quantum-chemical calculations were used for a prediction of nonlinear optical properties as well as for interpretation of measured vibrational spectra. Four different approaches of calculations were used for an optimisation of computing time together with accuracy of the fit of calculated and measured spectra. Finally, measurements of second harmonic generation efficiency of two powder samples with non-centrosymmetric crystal structures were performed. Key words: NLO, vibrational spectroscopy, crystal structure, quantum-chemical calculations

No description available.