Convergence of the perturbation theory expansion for spin-spin coupling constants

The convergence of the full perturbation theory expansion for the Fermi contact term in the spin-spin coupling constant of hydrogen fluoride has been studied. By examining the contribution of higher virtual states as the basis set is expanded to 18 atomic orbitals, it is shown that at this level of approximation the expansion does not converge. The need to also establish convergence before accepting values calculated from configuration interaction wavefunctions is discussed.The Puerto Rico Nuclear Center is operated by the University of Puerto Rico for the United States Atomic Energy Commission under Contract No. AT(40-1)-1833.     

Nonlinear dynamical behavior of surface electromyographical signals of biceps muscle under two simulated static work postures

The primary objective of this study was to explore nonlinear characteristics, if any, of the surface myoelectrical (EMG) activity of the biceps muscle during simulated maximum voluntary contraction at a reference arm posture (MVCRP), and at an elevated static arm work posture (EAWP) observed on the manufacturing assembly line. The results showed that positive Lyapunov exponents existed for each of the trials in both work postures. The statistical test of significance showed that surface EMG of the biceps brachii was more chaotic under the MVCRP condition as compared to the EWAP condition. Based on the Kaplan-Yorke dimension, it was observed that the recorded two types of time series EMG data were similar in complexity. The study also found a significant difference in fractal dimensions between the two postures. It was concluded that the nonlinear dynamical EMG properties expressed in terms of the Lyapunov exponents, Kaplan-Yorke dimension, and fractal dimensions could be used as sensitive indices for evaluation of the level of muscular efforts under static work conditions.     

(2+2)-cycloaddition of triazolinediones to strained bicycloalkenes

Substituted norbornenes and dibenzobarrelene react under forced conditions with $\text{N}$-methyl-1,2,4-triazolin-3,5-diones to afford urazoles via (2+2)-cycloaddition.     

Intramolecular silyl migration in the singlet oxygenation of 2-methyl-5-trimethylsilylfuran

Tetraphenylporphyrin-sensitized photooxygenation of 2-methyl-5-trimethylsilylfuran ($\text{4}$) affords quantitatively trimethylsilyl 2-oxo-4-pentenoate ($\text{5}$), presumably via intramolecular Baeyer-Villiger rearrangement of the intermediary dioxirane ($\text{3a}$).     

Electron exchange chemiluminescence from a sterically stabilized cyclobutadiene-1,2-dioxetane

The rather stable 1,2-dioxetanes ($\text{2}$) and ($\text{3}$), derived from the sterically stabilized cyclobutadiene ($\text{1}$), exhibit distinct enhanced chemiluminescence behavior, namely energy transfer chemiluminescence (ETC) for ($\text{2}$) and electron exchange chemiluminescence (EEC) for ($\text{3}$).     

A sodium atom in a large water cluster: electron delocalization and infrared spectra

Ab initio molecular dynamics simulations modeling low-energy collisions of a sodium atom with a cluster with more than 30 water molecules are presented. We follow the dynamics of the atom-cluster interaction and the delocalization of the valence electron of sodium together with the changes in the electron binding energy. This electron tends to be shared by the nascent sodium cation and the water cluster. IR spectra of the sodium-water cluster are both computationally and experimentally obtained, with a good agreement between the two approaches.     

Targeting the bacterial Z-ring

FtsZ is a prokaryotic homolog of eukaryotic tubulin and forms the essential bacterial cell division ring (Z-ring). A new study in this issue of Chemistry & Biology, L?ppchen et al., provides further evidence that differences in nucleotide-binding properties of FtsZ and tubulin can be exploited to specifically target the bacterial Z-ring.