Vibrational assignments of two polymorphic forms of metaxolone by using DFT calculations and the SQM methodology

A theoretical study has been performed on the musclerelaxant 5-[(3, 5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one, of generic name metaxolone (MTX), by using the hybridB3LYP/6-31G calculations in the gas phase and theexperimental available infrared and Raman spectra in thesolid phase. Three C1, C2 and C3 isomers were found in thepotential energy surface (PES) but only two of them, C1 andC2 correspond to those experimentally reported polymorphicforms A and B, respectively. The absence of C3 isomer couldbe easily explained by the quite high values in the dihedralC5-C7-O2-C9 and O1-C5-C7-O2 angles different from thoseexperimental structures reported for the two polymorphicforms A and B of MTX. On the other hand, the higher bondorders values together with the high topological propertiesobserved for the oxazolidinone ring of C1 could possiblysupport their existence despite this isomer has highest energythan C2 and C3. The natural bond orbital (NBO) analysesreveal the high stabilities of C1 and C2 while the atoms inmolecules(AIM) study suggests that the ringdimethylphenoxy-methyl practically do not have influence onthe properties of MTX. The frontier orbitals show that theisomers of MTX have reactivities and electrophilicity indexessimilar to antiviral thymidine while their nucleophilicityindexes present values closer to antimicrobial thione. Inaddition, the complete vibrational assignments of those twostable isomers were performed by using the experimentalavailable FT-IR and FT-Raman spectra, their normal internalcoordinates,the scaled quantum mechanical force field(SQMFF) methodology and the Molvib program.Theharmonic force fields for the two isomers and theircorresponding force constants were also reported. The forceconstants values are in agreement with values reported in theliterature for species with similar groups.Fil: Iramain, Maximiliano Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Inorgánica; ArgentinaFil: Márquez, María J.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Inorgánica; ArgentinaFil: Ledesma, Ana Estela. Universidad Nacional de Santiago del Estero. Facultad de Cs.exactas y Tecnologías. Departamento de Física y Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Brandan, Silvia Antonia. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Inorgánica; Argentin

Determination of any pure spatial qudits from a minimum number of measurements by phase-stepping interferometry

We present a proof-of-principle demonstration of a method to characterize any pure spatial qudit of arbitrary dimension d, which is based on the classic phase-shift interferometry technique. In the proposed scheme a total of only 4d measurement outcomes are needed, implying a significant reduction with respect to the standard schemes for quantum-state tomography which require on the order of d^2. By using this technique, we have experimentally reconstructed a large number of states ranging from d=2 up to 14 with mean fidelity values higher than 0.97. For that purpose the qudits were codified in the discretized transverse-momentum position of single photons, once they are sent through an aperture with d slits. We provide an experimental implementation of the method based in a Mach-Zehnder interferometer, which allows one to reduce the number of measurement settings to four since the d slits can be measured simultaneously. Furthermore, it can be adapted to consider the reconstruction of the unknown state from the outcome frequencies of 4d−3 fixed projectors independently of the encoding or the nature of the quantum system, allowing one to implement the reconstruction method in a general experiment.Fil: Pears Stefano, Quimey Martín. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; ArgentinaFil: Rebón, Lorena. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Ledesma, Silvia Adriana. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; ArgentinaFil: Iemmi, Claudio César. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentin

Diseño de un dispositivo compacto para generar y testear vórtices ópticos

Presentamos un diseño compacto para generar y testear diferentes vórtices ópticos con momento angular orbital (OAM). El diseño consiste en una máscara que contiene un holograma binario y un pinhole. Cuando la máscara es iluminada y el pinhole se bloquea el holograma produce un vórtice óptico con OAM cuya distribución de intensidades se observa en el campo lejano. Cuando se deja pasar la luz proveniente del pinhole se genera una onda de referencia que permite testear de manera interferométrica la distribución especial de fase del haz. Mostramos simulaciones numéricas del experimento para dos clases de haces conteniendo OAM: un haz tipo Laguerre-Gauss y un haz Mathieu.We present a compact design to generate and test different vortex beams with orbital angular momentum (OAM). The design consists of a mask that contains both, a binary amplitude hologram and a pinhole. When the mask is illuminated and the pinhole is blocked, the hologram produces a vortex beam with OAM whose intensity distribution can be observed in the far field. When the pinhole is unblocked a reference wavefront is generated which allows testing interferometrically the spatial phase distribution of the beam. We numerically simulate the experiment for two kind of beams containing OAM: Laguerre-Gaussian like vortex beams and Mathieu beams.Fil: Pabon Riaño, Dudbil Olvasada. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Ledesma, Silvia Adriana. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Quinteiro, Guillermo Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Capeluto, Maria Gabriela. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentin

Is there any benefit of adding a central nervous system–focused intervention to a manual therapy and home stretching program for people with frozen shoulder? A randomized controlled trial

Frozen shoulder (FS) is a highly disabling pathology of poorly understood etiology, which is characterized by the presence of intense pain and progressive loss of range of motion. The aim of this study was to evaluate the effect of adding a central nervous system (CNS)–focused approach to a manual therapy and home stretching program in people with FS. Methods A total of 34 patients with a diagnosis of primary FS were randomly allocated to receive a 12-week manual therapy and home stretching program or manual therapy and home stretching program plus a CNS-focused approach including graded motor imagery and sensory discrimination training. The Shoulder Pain and Disability Index score, self-perceived shoulder pain (visual analog scale score), shoulder range of motion, and the Patient-Specific Functional Scale score were measured at baseline, after a 2-week washout period just before starting treatment, after treatment, and at 3 months’ follow-up. Results No significant between-group differences in any outcome were found either after treatment or at 3 months’ follow-up. Conclusion A CNS-focused approach provided no additional benefit to a manual therapy and home stretching program in terms of shoulder pain and function in people with FS

Correlación en las bandas de luz difusa de redes de difracción

Fil: Ledesma, Silvia Adriana. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina

Inspecting the use of SLMs for the control of photonic quantum states

Spatial light modulators (SLMs) are widely used to coherently control quantum states of light. When carrying out these experiments, some assumptions are made. For instance, it is supposed that the position-momentum correlations between twin photon pairs are not affected by the use of a liquid crystal display (LCD) as a SLM. Furthermore, it is assumed that the characterization of such devices performed with an intense laser source, is still valid in the single photon regime. In this work, we show that such assumptions are acceptable, within the experimental uncertainties, for a liquid crystal on silicon (LCoS) display. This is especially important when considering the use of this kind of displays for the coherent control of quantum states based on twin photon sources

Optimization for maximum modulation of a double-pass twisted nematic liquid crystal display

Spatial light modulators are widely used to perform modulations of different properties of the electromagnetic field. In this work, a simple optimization method for general double-pass setups was developed. It takes into account the involved polarizing elements and displays, and a numerical simulation based on an exhaustive search routine finds the optimal optical axis orientations of the polarizing elements for the desired modulation. By simultaneously considering both impingements, we are able to take full advantage of the modulation capabilities of the chosen spatial light modulators. In particular, different polarization modulations and complex amplitude modulations were studied for twisted nematic liquid crystal displays and passive linear optical elements. Examples of different optimization criteria are shown and compared with experimental results, supporting the feasibility of this approach. This method offers the possibility of independent modulation of two properties of the input light state, outperforming the use of a single screen.Fil: Bordakevich, Sebastian Andres. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Rebón, Lorena. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Ledesma, Silvia Adriana. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentin

Analizando the effects of halogen on properties of a halogenated series of R and S enantiomers analogues alkaloid cocaine-X, X=F, Cl, Br, I.

The volumes and weight molecular of all members of both series are relationed with the Van der Waals radius X distances with the electronegativities and R of X suggesting that these two properties have influence on the positions of the CO CH groups of VdW 2 3 both series. The NBO calculations have evidenced that the F and Cl derivatives of both series present the higher variations in the total energies while the AIM analyses reveal that the presence of halogen X in the benzyl rings generate a new H bonds no observed in the free base of cocaine whose topological properties are strongly dependent from the electronegativity of the halogen. Hence, the properties for the F derivatives are higher than the observed for the other ones. The NBO calculations also show clearly that the presence of the halogen X generates variations in the bond orders related to the inter-rings C-C bonds formed between the piperidine and benzyl rings and, in the C atoms that contain the CO CH groups. The frontier orbitals 2 3 demonstrate that the effects of halogen X on the halogenated series are to increase the gaps values and, as consequence decrease the reactivities of all members of both series. Finally, the higher dipole moment values observed for the Cl derivatives of both R and S series could be clearly explained by the higher Merz-Kollman (MK) charges values observed on all C atoms belong to the benzyl rings that contain the halogen X.Fil: Iramain, Maximiliano Alberto. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Ledesma, Ana Estela. Universidad Nacional de Santiago del Estero. Facultad de Cs.exactas y Tecnologías. Departamento de Física y Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Brandan, Silvia Antonia. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentin

Improved expressions for performance parameters for complex filters

Improved expressions are given for the performance parameters for transverse and axial gains for complex pupil filters. These expressions can be used to predict the behavior of filters that give a small axial shift in the focal intensity maximum and also predict the changes in gain for different observation planes