Solvothermal reaction of imidazolyl-based synthon with deprotonated adipic acid produced a new coordination complex {[Zn（BIDPE）(hdc)]·2 H;O}n（1）. The structure was characterized by single-crystal X-ray crysta...Solvothermal reaction of imidazolyl-based synthon with deprotonated adipic acid produced a new coordination complex {[Zn（BIDPE）(hdc)]·2 H;O}n（1）. The structure was characterized by single-crystal X-ray crystallography. It crystallizes in monoclinic, space group C2/m, at 293 K: a = 12.005（2）, b = 17.956（3）, c = 12.039（2） ?, β = 113.089（3）°, V = 2387.3（7） ?;, Z = 4, Dc = 1.524 g·cm-3, μ（Mo Ka） = 1.082 mm–1 and F（000） = 1136. 5942 reflections were measured and 2180 independent reflections（Rint = 0.0679） were used in further refinement. Complex 1 reveals 1D double-stranded chains containing [Zn;（BIDPE）;] and [Zn;（hdc）;] metallocyclic rings. The adjacent chains are linked by H-bonding and π···π interactions to form a 3D network. Thermal stability and luminescence property were studied. Interestingly, the luminescent emission of 1 can be quenched by the addition of trace amount of acetone, demonstrating its potential application for sensitive detecting acetone.展开更多
采用密度泛函理论,对CH3SH与OH的反应机理进行了量子化学研究。基于B3LYP/6-311++G(d,p)水平,找到了三条可能的反应通道。结果表明:在需要克服能垒的通道中,巯基上氢抽提在动力学和热力学上最有利,活化能为2.7 k J/mol,低于甲基上的氢...采用密度泛函理论,对CH3SH与OH的反应机理进行了量子化学研究。基于B3LYP/6-311++G(d,p)水平,找到了三条可能的反应通道。结果表明:在需要克服能垒的通道中,巯基上氢抽提在动力学和热力学上最有利,活化能为2.7 k J/mol,低于甲基上的氢抽提通道;而对于不需要克服能垒的通道,产物CH3S(OH)H的能量较高,不如前两种通道产物稳定。展开更多
基金supported by the National Natural Science Foundation of China(No.21671004,51404006)
文摘Solvothermal reaction of imidazolyl-based synthon with deprotonated adipic acid produced a new coordination complex {[Zn（BIDPE）(hdc)]·2 H;O}n（1）. The structure was characterized by single-crystal X-ray crystallography. It crystallizes in monoclinic, space group C2/m, at 293 K: a = 12.005（2）, b = 17.956（3）, c = 12.039（2） ?, β = 113.089（3）°, V = 2387.3（7） ?;, Z = 4, Dc = 1.524 g·cm-3, μ（Mo Ka） = 1.082 mm–1 and F（000） = 1136. 5942 reflections were measured and 2180 independent reflections（Rint = 0.0679） were used in further refinement. Complex 1 reveals 1D double-stranded chains containing [Zn;（BIDPE）;] and [Zn;（hdc）;] metallocyclic rings. The adjacent chains are linked by H-bonding and π···π interactions to form a 3D network. Thermal stability and luminescence property were studied. Interestingly, the luminescent emission of 1 can be quenched by the addition of trace amount of acetone, demonstrating its potential application for sensitive detecting acetone.
文摘采用密度泛函理论,对CH3SH与OH的反应机理进行了量子化学研究。基于B3LYP/6-311++G(d,p)水平,找到了三条可能的反应通道。结果表明:在需要克服能垒的通道中,巯基上氢抽提在动力学和热力学上最有利,活化能为2.7 k J/mol,低于甲基上的氢抽提通道;而对于不需要克服能垒的通道,产物CH3S(OH)H的能量较高,不如前两种通道产物稳定。
