高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (8): 1259.

• 论文 • 上一篇    下一篇

Ab initio方法研究2,4-二甲基-1,3-戊二烯结构

李学奎1, 赵冰2, 赵永年3, 李伯符2, 孙家锺1   

  1. 1. 吉林大学计算化学国家重点实验室, 长春, 130023;
    2. 吉林大学分子光谱与分子结构开放实验室, 长春, 130023;
    3. 吉林大学超硬材料国家重点实验室, 长春, 130023
  • 收稿日期:1994-12-07 修回日期:1995-04-17 出版日期:1995-08-24 发布日期:1995-08-24
  • 通讯作者: 赵冰
  • 作者简介:李学奎,男,54岁,教授.
  • 基金资助:

    大规模科学与工程计算的理论和方法研究基金;国家自然科学基金

Ab initio Study on the Structure of 2,4-Dimethyl-1,3-pentadiene

LI Xue-Kui1, ZHAO Bing2, ZHAO Yong-Nian3, LI Bo-Fu2, SUN Jia-Zhong1   

  1. 1. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023;
    2. Key Loboratory of Molecular Spectrum and Molecular Structure, Jilin University, Changchun, 130023;
    3. State Key Laboratory for Superhard Material, Jilin University, Changchun, 130023
  • Received:1994-12-07 Revised:1995-04-17 Online:1995-08-24 Published:1995-08-24

摘要: ab initio方法研究2,4-二甲基-1,3-戊二烯各种构象异构体的结构,找到s-transs-cis两种稳定构象,且s-trans更稳定。对稳定构象的几何结构、电荷分布进行了研究,讨论了不同的电子基组对优化几何的影响,并计算了稳定构象的热力学常数,与实验结果进行了比较。

关键词: Ab initio, 2, 4-二甲基-1, 3-戊二烯, s-异构体

Abstract: 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 strans 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.

Key words: Ab initio, 2,4-Dimethyl-1,3-pentadiene, s-isomers

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