Synthesis of new Fe(II) and Ru(II) eta(5)-monocyclopentadienyl compounds showing significant second order NLO properties

A series of new ruthenium(II) complexes of the general formula [Ru(eta(5)-C5H5)(PP)(L)][PF6] (PP = DPPE or 2PPh(3), L = 4-butoxybenzonitrile or N-(3-cyanophenyl)formamide) and the binuclear iron(II) complex [Fe(eta(5)-C5H5)(PP)(mu-L)(PP)(eta(5)-C5H5)Fe][PF6](2) (L = (E)-2-(3-(4-nitrophenyl)allylidene)malononitrile, that has been also newly synthesized) have been prepared and studied to evaluate their potential in the second harmonic generation property. All the new compounds were fully characterized by NMR, IR and UV-Vis spectroscopies and their electrochemistry behaviour was studied by cyclic voltammetry. Quadratic hyperpolarizabilities (beta) of three of the complexes have been determined by hyper-Rayleigh scattering (HRS) measurements at fundamental wavelength of 1500 nm and the calculated static beta(0) values are found to fall in the range 65-212 x 10(-30) esu. Compound presenting beta(0) = 212 x 10(-30) esu has revealed to be 1.2 times more efficient than urea standard in the second harmonic generation (SHG) property, measured in the solid state by Kurtz powder technique, using a Nd:YAG laser (1064 nm). (C) 2013 Elsevier B.V. All rights reserved.

Benzo[c]thiophene chromophores linked to cationic Fe and Ru derivatives for NLO materials: synthesis characterization and quadratic hyperpolarizabilities

5-Monocyclopentadienyliron(II)/ruthenium(II) complexes of the general formula [M(5-C5H5)(PP)(L1)][PF6] {M = Fe, PP = dppe; M = Ru, PP = dppe or 2PPh3; L1 = 5-[3-(thiophen-2-yl)benzo[c]thiophenyl]thiophene-2-carbonitrile} have been synthesized and studied to evaluate their molecular quadratic hyperpolarizabilities. The compounds were fully characterized by NMR, FTIR and UV/Vis spectroscopy and their electrochemical behaviour studied by cyclic voltammetry. Quadratic hyperpolarizabilities () were determined by hyper-Rayleigh scattering measurements at a fundamental wavelength of 1500 nm. Density functional theory calculations were employed to rationalize the second-order non-linear optical properties of these complexes.

Studies on ASE, Lasing and NLO characteristics in Certain Laser Dyes

Observing the wide possibilities of fluorescent dyes, an exhaustive investigation is done in laser dyes mainly focusing on Coumarin 540 which has a very strong emission in the green region. The photophysics of the dye is studied in detail in a good number of solvent environments. The results of the amplified spontaneous emission and lasing behaviour in both dye solution and different polymer solid state matrices and the ptotostability of the these matrices are investigated using the photoacoustic technique and the same are also included in this thesis. The energy transfer behaviour in dye mixtures which could be utilized for laser studies and bio-analysis are also presented. The nonlinear characterization of Coumarin540 forms the last part of the experimental investigations presented in the thesis.

Theoretical Design and Synthesis of Donor-Acceptor Conjugated Polymers for Photovoltaic and NLO Applications

Polymers with conjugated π-electron backbone display unusual electronic properties such as low energy optical transition, low ionization potentials, and high electron affinities. The properties that make these materials attractive include a wide range of electrical conductivity, mechanical flexibility and thermal stability. Some of the potential applications of these conjugated polymers are in sensors, solar cells, field effect transistors, field emission and electrochromic displays, supercapacitors and energy storage. With recent advances in the stability of conjugated polymer materials, and improved control of properties, a growing number of applications are currently being explored. Some of the important applications of conducting polymers include: they are used in electrostatic materials, conducting adhesives, shielding against electromagnetic interference (EMI), artificial nerves, aircraft structures, diodes, and transistors.

Polarized hadro- and photoproduction of heavy quarks in NLO QCD

We present the first calculation of the complete NLO QCD corrections to the production of heavy flavors with longitudinally polarized hadrons. This reaction can be used at RHIC to extract the gluon helicity density and may shed light on the "heavy quark enigma". The theoretical uncertainties are briefly discussed.

Polarized hadroproduction of open heavy quarks in NLO QCD at JHF and RHIC

We present the complete next-to-leading order QCD corrections to the polarized hadroproduction of heavy flavors. This reaction can be studied experimentally in polarized pp collisions at the JHF and at the BNL RHIC in order to constrain the polarized gluon density. It is demonstrated that the dependence on the unphysical renormalization and factorization scales is strongly reduced beyond the leading order. We also discuss how the high luminosity at the JHF can be used to control remaining theoretical uncertainties. An effective method for bridging the gap between theoretical predictions for heavy quarks and experimental measurements of heavy meson decay products is introduced briefly.

NLO QCD Corrections to the Polarized Photo- and Hadroproduction of Heavy Quarks

The complete details of our calculation of the NLO QCD corrections to heavy flavor photo- and hadroproduction with longitudinally polarized initial states are presented. The main motivation for investigating these processes is the determination of the polarized gluon density at the COMPASS and RHIC experiments, respectively, in the near future. All methods used in the computation are extensively documented, providing a self-contained introduction to this type of calculations. Some employed tools also may be of general interest, e.g., the series expansion of hypergeometric functions. The relevant parton level results are collected and plotted in the form of scaling functions. However, the simplification of the obtained gluon-gluon virtual contributions has not been completed yet. Thus NLO phenomenological predictions are only given in the case of photoproduction. The theoretical uncertainties of these predictions, in particular with respect to the heavy quark mass, are carefully considered. Also it is shown that transverse momentum cuts can considerably enhance the measured production asymmetries. Finally unpolarized heavy quark production is reviewed in order to derive conditions for a successful interpretation of future spin-dependent experimental data.

Helicity methods in LO and NLO QCD calculations

The goal of this thesis is the acceleration of numerical calculations of QCD observables, both at leading order and next–to–leading order in the coupling constant. In particular, the optimization of helicity and spin summation in the context of VEGAS Monte Carlo algorithms is investigated. In the literature, two such methods are mentioned but without detailed analyses. Only one of these methods can be used at next–to–leading order. This work presents a total of five different methods that replace the helicity sums with a Monte Carlo integration. This integration can be combined with the existing phase space integral, in the hope that this causes less overhead than the complete summation. For three of these methods, an extension to existing subtraction terms is developed which is required to enable next–to–leading order calculations. All methods are analyzed with respect to efficiency, accuracy, and ease of implementation before they are compared with each other. In this process, one method shows clear advantages in relation to all others.

Efficient algorithms for NLO QCD event generators

In this thesis we present techniques that can be used to speed up the calculation of perturbative matrix elements for observables with many legs ($n = 3, 4, 5, 6, 7, ldots$). We investigate several ways to achieve this, including the use of Monte Carlo methods, the leading-color approximation, numerically less precise but faster operations, and SSE-vectorization. An important idea is the use of enquote{random polarizations} for which we derive subtraction terms for the real corrections in next-to-leading order calculations. We present the effectiveness of all these methods in the context of electron-positron scattering to $n$ jets, $n$ ranging from two to seven.

NLO thermal dilepton rate at non-zero momentum

The vector channel spectral function and the dilepton production rate from a QCD plasma at a temperature above a few hundred MeV are evaluated up to next-to-leading order (NLO) including their dependence on a non-zero momentum with respect to the heat bath. The invariant mass of the virtual photon is taken to be in the range K2 ~ (πT)2 ~ (1GeV)2, generalizing previous NLO results valid for K2 ≫ (πT)2. In the opposite regime 0 < K2 ≪ (πT)2 the loop expansion breaks down, but agrees nevertheless in order of magnitude with a previous result obtained through resummations. Ways to test the vector spectral function through comparisons with imaginary-time correlators measured on the lattice are discussed.

Temporal mesonic correlators at NLO for any quark mass

We present NLO results for thermal imaginary-time correlators in the vector and scalar channels as a function of the quark mass. The range of quark masses for which a non-relativistic approximation works in the temperature range considered is estimated, and charm quarks turn out to be a borderline case. Comparing with simulation data from fine lattices, we find good agreement in the vector channel but a substantial discrepancy in the scalar one. An explanation for the discrepancy is suggested in terms of physics of the quark-antiquark threshold region. Perturbative predictions for the bottom scalar spectral function around the threshold are also briefly reviewed.

Automated NNLL + NLO resummation for jet-veto cross sections

In electroweak-boson production processes with a jet veto, higher-order corrections are enhanced by logarithms of the veto scale over the invariant mass of the boson system. In this paper, we resum these Sudakov logarithms at next-to-next-to-leading logarithmic accuracy and match our predictions to next-to-leading-order (NLO) fixed-order results. We perform the calculation in an automated way, for arbitrary electroweak final states and in the presence of kinematic cuts on the leptons produced in the decays of the electroweak bosons. The resummation is based on a factorization theorem for the cross sections into hard functions, which encode the virtual corrections to the boson production process, and beam functions, which describe the low-pT emissions collinear to the beams. The one-loop hard functions for arbitrary processes are calculated using the MadGraph5_aMC@NLO framework, while the beam functions are process independent. We perform the resummation for a variety of processes, in particular for W+W− pair production followed by leptonic decays of the W bosons.

Radiative μ and τ leptonic decays at NLO

We present the differential rates and branching ratios of the radiative decays τ→lννγ, with l = e or μ, and μ→eννγ in the Standard Model at next-to-leading order. Radiative corrections are computed taking into account the full depencence on the mass m l of the final charged leptons, which is necessary for the correct determination of the branching ratios. Only partial agreement is found with previous calculations performed in the m l → 0 limit. Our results agree with the measurements of the branching ratios B(μ→eννγ) and B(τ→μννγ) for a minimum photon energy of 10 MeV in the μ and τ rest frames, respectively. Babar’s recent precise measurement of the branching ratio B(τ→eννγ), for the same photon energy threshold, differs from our prediction by 3.5 standard deviations.