RESUMEN
In order to obtain the more reliable impact sensitivities of CL-20 in the external electric fields, the calculation scheme for the sensitivities shown in the paper published in Journal of Molecular Modeling (entitled "Theoretical prediction of the trigger linkage, cage strain and explosive sensitivity of CL-20 in the external electric fields") was re-evaluated. We found that the model with the averages of the surface electrostatic potentials (ESPs) ([Formula: see text] and [Formula: see text]) may be more suitable for predicting the impact sensitivity of the cage-shaped CL-20 than those containing the variabilities of the surface ESPs ([Formula: see text] and [Formula: see text]) or the balance of charges (ν).
RESUMEN
In order to add safely external electric fields into the systems of the explosives with strong cage strain, the effects of the external electric fields on the strengths of trigger linkages, cage strain energies (CSEs), surface electrostatic potentials (ESPs), as well as impact and shock initiation sensitivities of CL-20 were investigated using the B3LYP and M06-2X methods with 6-311++G(2d,p) basis set. The results show that the changes of the strengths of the N-NO2 bonds are more notable than those of the bonds forming cage, and the changes involving the N-NO2 bonds attached to the five-membered ring are more significant than those attached to the six-membered ring. In most cases, the CSEs in the electric fields are stronger than those in no field. From the BDEs, the N-NO2 cleavage is the decomposition reaction pathway in detonation initiation. However, from the surface ESPs, the N-NO2 cleavage, C-N and C-C bond breaking may initiate the reactions. The global ESPs are more reasonable and reliable to estimate the impact sensitivities of the cage-shaped explosives. The changes of the bond lengths, Mulliken bond orders, nitro group charges and BDEs correlate well with the external electric field strengths. Interestingly, an abnormal result is found that the h50 values in the electric fields are larger than those in no field.
RESUMEN
We report here a Green method for the synthesis of fluorescent gold nanoclusters using dithiothreitol (DTT) as both a capping agent and reducing agent at 22 °C and pH 8. The physical and chemical properties of the synthesized AuNCs@DTT were studied by TEM and UV-vis absorption, fluorescence, and X-ray photoelectron spectroscopy. AuNCs@DTT recognizes cupric ions with high selectivity and sensitivity, which allows this material to act as a copper(II) sensor in aqueous solution. A linear relationship was observed between the fluorescence intensity of the DTT capped gold nanoclusters and the concentration of copper(II) ions, in the range of 0-60 µM with a detection limit of 80 nM. The copper content in serum was also analyzed by using this copper sensor. It was shown that data obtained using the proposed method was comparable to values obtained by the traditional colorimetric method. This technique represents an alternative method for the determination of serum copper in clinical diagnosis especially for those laboratories which lack expensive analytical facilities.