6,6-dimethyl-1-oxa-spiro[2.5]octane. Conformational equilibrium in the gas phase as studied by microwave spectroscopy and molecular mechanics calculations

The gas-phase molecular structure of 6,6-dimethyl-1-oxa-spiro[2.5]octane has been investigated by joint analysis of the microwave spectrum and molecular mechanics calculations. Both experimental and theoretical data concur showing the presence of two stable conformational isomers having a chair cyclohexane ring. A set of structural parameters which reproduce the ground state rotational constants has been derived. The influence of 1,4 disubstitution is discussed in terms of deformations of the cyclohexane ring.     

Characterization and catalytic performance of basaltic dust as an efficient catalyst in the liquid‐phase esterification of acetic acid with n‐butanol

Three natural basaltic samples were collected and used as efficient catalysts for the liquid‐phase synthesis of n‐butyl acetate. The samples were characterized by X‐ray fluorescence analysis (XRF), X‐ray diffraction (XRD), thermogravimetry (TG), differential thermal analysis (DTA), Fourier transform infrared (FT‐IR), scanning electron microscopy (SEM), and N₂ sorption. The acidity of the samples was determined using isopropanol dehydration, and the strength of the acid sites was measured using chemisorption of basic probes. The catalytic activity of the samples towards the esterification of acetic acid with n‐butanol was extensively examined. The influence of different parameters, such as the reaction refluxing time, molar ratio, catalyst loading, reusability, and calcination temperature, on the esterification reaction was studied in detail. The results revealed that all samples had high catalytic activity with a selectivity of 100% to n‐butyl acetate formation. In addition, the sample obtained from the top hill of Volcano had the highest activity with a 80% yield of n‐butyl acetate. Moreover, the significant catalytic performances were well correlated with the acidity of the samples and to the reaction rate constants.     

Long‐Lived Charge‐Transfer State Induced by Spin‐Orbit Charge Transfer Intersystem Crossing (SOCT‐ISC) in a Compact Spiro Electron Donor/Acceptor Dyad

We prepared conceptually novel, fully rigid, spiro compact electron donor (Rhodamine B, lactam form, RB)/acceptor (naphthalimide; NI) orthogonal dyad to attain the long‐lived triplet charge‐transfer (³CT) state, based on the electron spin control using spin‐orbit charge transfer intersystem crossing (SOCT‐ISC). Transient absorption (TA) spectra indicate the first charge separation (CS) takes place within 2.5 ps, subsequent SOCT‐ISC takes 8 ns to produce the ³NI* state. Then the slow secondary CS (125 ns) gives the long‐lived ³CT state (0.94 μs in deaerated n‐hexane) with high energy level (ca. 2.12 eV). The cascade photophysical processes of the dyad upon photoexcitation are summarized as ¹NI*→¹CT→³NI*→³CT. With time‐resolved electron paramagnetic resonance (TREPR) spectra, an EEEAAA electron‐spin polarization pattern was observed for the naphthalimide‐localized triplet state. Our spiro compact dyad structure and the electron spin‐control approach is different to previous methods for which invoking transition‐metal coordination or chromophores with intrinsic ISC ability is mandatory.     

Oscillation criteria for higher order nonlinear dynamic equations

In this paper, we will consider the higher‐order functional dynamic equations of the form on an above‐unbounded time scale , where and , . The function is a rd‐continuous function such that . The results extend and improve some known results in the literature on higher order nonlinear dynamic equations.     

Numerical simulation of a coupling effect on electronic states in quantum dots

Lasers operating at 1.3 μm have attracted considerable attention owing to their potential to provide efficient light sources for next-generation high-speed communication systems. InAs/GaAs quantum dots (QDs) were pointed out as a reliable low-cost way to attain this goal. However, due to the lattice mismatch, the accumulation of strain by stacking the QDs can cause dislocations that significantly degrade the performance of the lasers. In order to reduce this strain, a promising method is the use of InAs QDs embedded in InGaAs layers. The capping of the QD layer with InGaAs is able to tune the emission toward longer and controllable wave-lengths between 1.1 and 1.5 μm. In this work, using the effective-mass envelope-function theory, we investigated theoretically the optical properties of coupled InAs/GaAs strained QDs based structures emitting around 1.33 μm. The calculation was performed by the resolution of the 3D Schrödinger equation. The energy levels of confined carriers and the optical transition energy have been investigated. The oscillator strengths of this transition have been studied with and without taking into account the strain effect in the calculations. The information derived from the present study shows that the InGaAs capping layer may have profound consequences as regards the performance of an InAs/GaAs QD based laser. Based on the present results, we hope that the present work make a contribution to experimental studies of InAs/GaAs QD based structures, namely the optoelectronic applications concerning infrared and mid-infrared spectral regions as well as the solar cells.     

Form factors in the presence of integrable defects

Form factor axioms are derived in two dimensional integrable defect theories for matrix elements of operators localized both in the bulk and on the defect. The form factors of bulk operators are expressed in terms of the bulk form factors and the transmission factor. The structure of the form factors of defect operators is established in general, and explicitly calculated in particular, for the free boson and for some operator of the Lee–Yang model. Fusion method is also presented to generate boundary form factor solutions for a fused boundary from the known unfused ones.