Catalytic oxidation of cyclohexane over Cu-Zn-Cr ternary spinel systems

Spinel systems with the composition of Cu_1−xZn_xCr₂O₄ [x = 0 CCr, x = 0.25 CZCr-1, x = 0.5 CZCr-2, x = 0.75 CZCr-3 and x = 1 ZCr] were prepared by homogeneous co-precipitation method and were characterized by X-ray diffraction (XRD) and FT-IR spectroscopy. Elemental analysis was done by EDX, and surface area measurements by the BET method. The redox behavior of these catalysts in cyclohexane oxidation at 243 K using TBHP as oxidant was examined. Cyclohexanone was the major product over all catalysts with some cyclohexanol. 69.2% selectivity to cyclohexanol and cyclohexanone at 23% conversion of cyclohexane was realized over zinc chromite spinels in 10 h.     

The ‘time of occurrence’ in quantum mechanics

Apart from serving as a parameter in describing the evolution of a system, time appears also as an observable property of a system in experiments where one measures ‘the time of occurrence’ of an event associated with the system. However, while the observables normally encountered in quantum theory (and characterized by self-adjoint operators or projection-valued measures) correspond to instantaneous measurements, a time of occurrence measurement involves continuous observations being performed on the system to monitor when the event occurs. It is argued that a time of occurrence observable should be represented by a positive-operator-valued measure on the interval over which the experiment is carried out. It is shown that while the requirement of time-translation invariance and the spectral condition rule out the possibility of a self-adjoint time operator (Pauli’s theorem), they do allow for time of occurrence observables to be represented by suitable positive-operator-valued measures. It is also shown that the uncertainty in the time of occurrence of an event satisfies the time-energy uncertainty relation as a consequence of the time-translation invariance, only if the time of occurrence experiment is performed on the entire time axis.     

NDDO MO calculations: isotropic hyperfine coupling constants and nuclear spin-spin coupling constants

The nonempirical NDDO MO method in its unrestricted form has been used to evaluate isotropic hyperfine coupling constants and nuclear spin-spin coupling constants. Satisfactory agreement with INDO and experimental results is obtained.     

NDDO MO calculations

Three valence-only schemes based on the Roby version of NDDO MO theory, which differ only in the core-valence treatment and the choice of the basis set, have been applied to the study of molecules containing first-row atoms. Orbital energies, charge distribution, dipole moments, field gradients, and a few other one-electron molecular properties are calculated to satisfactory accuracy. The schemes appear unreliable in the prediction of barriers to internal rotation in molecules, presumably due to errors in the core contribution to the total energy. An alternative treatment is suggested.     

Electrochemical SNPs detection using an abasic site-containing DNA on a gold electrode

An abasic site-containing DNA combined with lumiflavin allows amperometric determination of single nucleotide polymorphism through hydrogen bond-mediated nucleobase recognition in water by using abasic sites as a molecular recognition field.