Articles written in Journal of Chemical Sciences

    • Highly sensitive optical chemosensor for the detection of Cu2+ using a rhodamine B spirolatam

      Gen Hua Wu Dong Xiang Wang Da Yu Wu Yuan Gao Zhu Qing Wang

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      Highly sensitive colorimetric chemosensor molecule RHN for selective detection of Cu2+ in mixed CH3CN aqueous media was designed and prepared by incorporating the well-known rhodamine fluorophore and a terdentate O2N binding unit into one molecule. The chemosensor RHN showed not only a reversible, selective, and sensitive absorbance enhancement response to Cu2+, but also a strong colour development against the colourless blank during the sensing event, a feature that would facilitate `naked-eye’ detection.

    • Pressure-induced changes in the structural and absorption properties of crystalline 5-nitramino-3,4-dinitropyrazole

      Dong Xiang Qiong Wu Zhichao Liu Weihua Zhu Heming Xiao

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      Periodic density functional theory with dispersion correction (DFT-D) was used to study the structural, electronic, and absorption properties of crystalline 5-nitramino-3, 4-dinitropyrazole (NADNP) under hydrostatic compression of 0-140 GPa. The results indicate that the PBE-G06 is the best functional for studying NADNP. As the pressure increases, the lattice of parameters, band gap, density of states and absorption spectra change regularly except for 126 GPa, where NADNP begins to decompose and form a new bond. An analysis of the band gap and density of states indicates that NADNP becomes more and more sensitive under compression. The absorption spectra show that NADNP has relatively high optical activity with increasing pressure.

    • Coupling of temperature with pressure induced initial decomposition mechanisms of two molecular crystals: An ab initio molecular dynamics study


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      Ab initio molecular dynamics simulations were performed to study the initiation of decompositionand formation of first products of two molecular crystals pentaerythritol tetranitrate (PETN) and 5-nitro-2,4-dihydro-1,2,4-triazole-3-one (NTO) under thermal decomposition temperature (475 K for PETN and 531 Kfor NTO) coupled with different pressures (1-5 GPa). The pressure effects on the initial decomposition stepsand initially generated products on PETN and NTO were very different. PETN was triggered by C-H... O intermolecular hydrogen transfer. The initial decomposition mechanism was independent of the pressure. ForNTO, two different initial decomposition mechanisms were found. At 1, 2, and 3 GPa, it was triggered by NH....O intermolecular hydrogen transfer, while at 4 and 5 GPa, it was triggered by N-H.....N intermolecularhydrogen transfer. This indicates that the initial decomposition mechanism was dependent on the pressure.Our study may provide new insights into initial mechanisms and decomposition reactions of molecular crystalexplosives under thermal decomposition temperature coupled with different pressures with details at atomiclevel.

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