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

Chem. J. Chinese Universities ›› 1995, Vol. 16 ›› Issue (8): 1259.

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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. 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

Abstract

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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LI Xue-Kui, ZHAO Bing, ZHAO Yong-Nian, LI Bo-Fu, SUN Jia-Zhong. Ab initio Study on the Structure of 2,4-Dimethyl-1,3-pentadiene[J]. Chem. J. Chinese Universities, 1995, 16(8): 1259.

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

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