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化学学报
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化学学报 ›› 1990, Vol. 48 ›› Issue (8): 754-760. 上一篇    下一篇

研究论文

H2, O2和CO在有机分子和聚合物上吸附的CNDO/2研究

高扬;刘尚长;吴林友;于保强   

  1. 辽宁大学化学系
  • 发布日期:1990-08-15

CNDO/2 study on the adsorption behavior of hydrogen, oxygen and carbon monoxide on organic molecules and polymers

GAO YANG;LIU SHANGCHANG;WU LINYOU;YU BAOQIANG   

  • Published:1990-08-15

PDF

345

被引次数

17

应用CNDO/2法研究了H2, O2和CO在吡咯和由吡咯单元构成的模型大分子上的吸附行为, 讨论了被吸附分子相对于杂环烃的不同吸附取向的影响, 优化了各个体系相对于能量的分子间距, 考察了相互作用能领事于分子间距和吡咯基单元的数目, 得到了一系列与相关实验相互印证的有用的规律。

关键词: 氧, 一氧化碳, 络合物, 微分重叠全忽略近似, 成键, 电荷, 吡咯, 结合能, 相互作用, 几何异构

The CNDO/2 method was to study the adsorption behavior of H2, O2, and CO on pyrrole and model macromols. built up from pyrrole units. Different orientations of the adsorption of the adsorbed mol. relative to the heterocyclic hydrocarbon were considered. The intermol. distance was optimized with respect to the energy for each composite system. The dependence of the interaction energy on the intermol. distance and on the no. of pyrrole units was examined A series of useful rules in agreement with experimental findings were obtained.

Key words: OXYGEN, CARBON MONOXIDE, COMPLEX COMPOUNDS, CNDO APPROXIMATION, BONDING, ELECTRIC CHARGE, PYRROLE, BINDING ENERGY, INTERACTIONS, GEOMETRICAL ISOMERISM

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