Based on HYPERCHEM, the structures of five phthalocyanie compounds were optimized with PM3 and their visible absorption maxima were calculated with ZINDO/S method by selecting appropriate p-p overlap weighting factor ...Based on HYPERCHEM, the structures of five phthalocyanie compounds were optimized with PM3 and their visible absorption maxima were calculated with ZINDO/S method by selecting appropriate p-p overlap weighting factor (OWFp-p), the agreement with experiment was excellent. The relationship between OWF- and molecular structure parameters was obtained by the method of stepwise regression and was explained in terms of quantum theory. OWF-=0.58126+0.04562ANC1+0.03839X. Where, ANC1 and X are the symbols of average net charges on coordinated bonded nitrogens and electronegativity of central atom, respectively.展开更多
采用“固相”模板合成法和特殊的分离提纯工艺制备得到纯净的四羧基取代镍酞菁有机配合物,将其分别与一定比例的导电剂I2混合掺杂,采用球磨分散法制备得到酞菁活性纳米颗粒.以锂片作为负极,考察该纳米活性颗粒的电化学性能,并分析其羧...采用“固相”模板合成法和特殊的分离提纯工艺制备得到纯净的四羧基取代镍酞菁有机配合物,将其分别与一定比例的导电剂I2混合掺杂,采用球磨分散法制备得到酞菁活性纳米颗粒.以锂片作为负极,考察该纳米活性颗粒的电化学性能,并分析其羧基官能团导电机理.制备的酞菁纳米活性颗粒在0.3--3.2 V截止电压下的初始放电容量为852 m A·h/g,经过20次循环后的放电容量迅速下降到400 m A·h/g左右,此后保持平稳,在第55次循环后的比容量仍然保持300 m A·h/g,初步研究表明具备一定的电化学活性.展开更多
文摘Based on HYPERCHEM, the structures of five phthalocyanie compounds were optimized with PM3 and their visible absorption maxima were calculated with ZINDO/S method by selecting appropriate p-p overlap weighting factor (OWFp-p), the agreement with experiment was excellent. The relationship between OWF- and molecular structure parameters was obtained by the method of stepwise regression and was explained in terms of quantum theory. OWF-=0.58126+0.04562ANC1+0.03839X. Where, ANC1 and X are the symbols of average net charges on coordinated bonded nitrogens and electronegativity of central atom, respectively.
文摘采用“固相”模板合成法和特殊的分离提纯工艺制备得到纯净的四羧基取代镍酞菁有机配合物,将其分别与一定比例的导电剂I2混合掺杂,采用球磨分散法制备得到酞菁活性纳米颗粒.以锂片作为负极,考察该纳米活性颗粒的电化学性能,并分析其羧基官能团导电机理.制备的酞菁纳米活性颗粒在0.3--3.2 V截止电压下的初始放电容量为852 m A·h/g,经过20次循环后的放电容量迅速下降到400 m A·h/g左右,此后保持平稳,在第55次循环后的比容量仍然保持300 m A·h/g,初步研究表明具备一定的电化学活性.
