科研之友
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摘要
Various conformers of 2,4-PD have been studied using ab initio calculation with different basis sets. It has been found that s-trans and s-cis are stable conformers, the s-trans is more stable one, Geometrical parameters and mulliken analysis of these two stable conformers have been studied. The influence of basis set on geometrical parameters was discussed, Thermodynamic constants of the stable conformers' were calculated and compared with experimental result.
- 出版日期1995-8
- 单位吉林大学
