Abinitio方法研究2，4－二甲基－1，3－戊二烯结构

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

用ａｂｉｎｉｔｉｏ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－ｔｒａｎｓ和ｓ－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．

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.