Microwave spectrum and Structure of Benzenesulphonyl chloride

The microwave spectrum has been investigated for the molecule of Benzenesulphonyl chloride within the 8–18 Ghz frequency region. Several a and b type bands corresponding to the Cl³⁵ and Cl³⁷ Isotopes were observed and assigned.

We have also used the CNDO/2 method in order to estimate some molecular parameters and the dipole moment. The theoretical calculation and the experimental data have been joined to derive a reliable structure of the molecule concluding that the Cl is located on the plane of the benzene ring.     

Changes in cerebral activity after decreased upper-limb hypertonus: an EMG-fMRI study

Objective

Whereas several studies have used functional magnetic resonance imaging (fMRI) to investigate motor recovery, whether therapy to decrease post-stroke hypertonus alters central motor patterns remains unclear. In this study, we used continuous electromyography (EMG)-fMRI to investigate possible changes in movement-related brain activation in patients receiving Botulinum toxin (BoNT-A) for hand-muscle hypertonus after chronic stroke.

Methods

We studied eight stroke patients all of whom had hemiparesis and associated upper-limb hypertonus. All patients underwent an fMRI-EMG recording and clinical-neurological assessment before BoNT-A and 5 weeks thereafter. The handgrip motor task during imaging was fixed across both patients and controls. The movements were metronome paced, movement amplitude and force were controlled with a plastic orthosis, dynamometer and EMG recording. An age-matched control group was recruited from among healthy volunteers underwent the same fMRI-EMG recording.

Results

Before BoNT-A, while patients moved the paretic hand, fMRI detected wide bilateral activation in the sensorymotor areas (SM1), in the supplementary motor area (SMA) and cerebellum. After BoNT-A blood oxygenation level-dependent (BOLD) activation decreased in ipsilateral and contralateral motor areas and became more lateralized. BOLD activation decreased also in ipsilateral cerebellar regions and in the SMA.

Conclusion

Changes in peripheral upper-limb hypertonus after BoNT-A were associated to an improvement in active movements and more lateralized and focalized activation of motor areas. The clinical and EMG-fMRI coregistration technique we used to study hand-muscle hypertonus in patients receiving BoNT-A after chronic stroke should be useful in future studies seeking improved strategies for post-stroke neurorehabilitation.     

Carbon Quantum Dot Optical Properties for potential infiltration into Hollow Core Photonic Crystal Fibers

Carbon quantum dots (CQD) have received significant attention in recent years due to their potential applications in optics and sensing. In this study, the authors report on the first characterization of the optical activity and broad absorption spectrum covering from short-wave ultraviolet, at 200 nm, to mid-infrared, at 1600 nm, of CQD synthesized using the “low-molecular-weight alcohols electrochemical carbonization” method. The CQD are analyzed using spectroscopic techniques, optical activity in the infrared, and high-resolution transmission electron microscopy. Results show a CQD size distribution of 5±3 nm and spherical morphology. The absorption spectra show increased absorption at both, high and low frequency. Additionally, the specific rotation of the CQD solution is significantly higher than that of pure ethanol, by three orders of magnitude. These findings suggest that CQD may have potential applications in polarized infrared filters and/or sensors due to their ability to rotate the polarization state of light at 1550 nm. The results of this study provide valuable insights into the optical properties of CQD and their potential for infiltration into hollow core photonic crystal fibers, making them a promising material for future research and development in the field of optics and sensing.     

Holomorphic germs on certain locally convex spaces

Summary We study the bounded sets in the space of holomorphic germs defined on compact subsets of non-metrizable locally convex spaces. We relate this problem to the problem of existence of uniform Cauchy estimates for the bounded subsets. We show that the space of holomorphic germs defined on a compact subset of a reflexive dual Fréchet space is regular if the bounded subsets of the space of holomorphic germs defined at the origin have uniform Cauchy estimates.     

Onset of Chiral Adenine Surface Growth

The structure and stability of adenine crystals and thin layers has been studied by using scanning tunneling microscopy, X‐ray diffraction, and density functional theory calculations. We have found that adenine crystals can be grown in two phases that are energetically quasi‐degenerate, the structure of which can be described as a pile‐up of 2D adenine planes. In each plane, the structure can be described as an aggregation of adenine dimers. Under certain conditions, kinetic effects can favor the growth of the less stable phase. These results have been used to understand the growth of adenine thin films on gold under ultra‐high vacuum conditions. We have found that the grown phase corresponds to the α‐phase, which is composed of stacked prochiral planes. In this way, the adenine nanocrystals exhibit a surface that is enantiopure. These results could open new insight into the applications of adenine in biological, medical, and enantioselective or pharmaceutical fields.     

Reduced odd–even effects in liquid crystalline carbonate dimers: molecular field analysis

Four liquid crystalline carbonate dimers DCn containing the dimethylbenzalazine mesogen, bis(oxycarbonyloxy)alkane flexible spacers with three to six methylene units and acetate terminal groups were synthesised and their mesogenic behaviour investigated. As compared with the corresponding ester dimers a strong reduction of odd–even fluctuations of nematic–isotropic (N–I) transition entropy is observed. A theoretical analysis of the dimers within the rotational isomeric states (RIS) mean-field approach is also reported. A satisfying agreement between calculated and observed thermodynamic properties is obtained. In fact, the theoretical analysis correctly predicts a significant reduction of the odd–even fluctuations for the core order parameter S as well as for the nematic to isotropic transition entropy △S_NI . The calculated distributions of conformers also show reduced differences between even and odd members. In particular, for even dimers the calculated fraction of linear extended conformers in the nematic phase at the N–I transition is around 27%, which is far below that of the corresponding ester dimers (46%).     

Spinodal Curve for the System Water + 1-Pentanol + 1-Propanol at 25 °C

The liquid–liquid equilibrium data at 25 °C of the system water–1-pentanol–1-propanol, that present a I type solubility gap, have been used to calculate the spinodal curve of this system through the use of the Wheeler–Widom model. As in the case of the water–chloroform–acetic acid system, analyzed with the same model in the past, a local fitting method has been necessary. A procedure based on the experimental position of the plait point was used to obtain the single spinodal points. The relative positions of binodal and spinodal curves indicate the presence of a large metastable area in the alcoholic-rich region.     

Acceptor tuning effect on TPA-based organic efficient sensitizers for optoelectronic applications—quantum chemical investigation

Structural Chemistry - A new series of triphenylamine (TPA)-based organic dyes (A1-A4) are characterized and implemented as photosensitizers for dye-sensitized solar cells (DSSCs). In the...     

Analytical first derivatives of molecular surfaces with respect to nuclear coordinates

We present analytical expressions for the first derivatives of area and other geometrical quantities of polygonal tesserae defined on molecular surfaces. This is a necessary step in the calculation of free energy derivatives with respect to nuclear coordinates for molecular solutes, in the framework of the polarizable continuum method. An application to solute-solvent dispersion energy derivatives is presented. © 1996 by John Wiley & Sons, Inc.