高等学校化学学报

高等学校化学学报 ›› 1998, Vol. 19 ›› Issue (S1): 489.

• Physical Organic Chemistry • 上一篇    下一篇

Theoretical Studies of Azulene and Its Derivatives

Bo-Cheng Wang, Pei-Yu Wang   

  1. Department of Chemistry, Tamkang University, Tamsui, Taiwan 251
  • 出版日期:1998-12-31 发布日期:1998-12-31

Theoretical Studies of Azulene and Its Derivatives

Bo-Cheng Wang, Pei-Yu Wang   

  1. Department of Chemistry, Tamkang University, Tamsui, Taiwan 251
  • Online:1998-12-31 Published:1998-12-31

PDF (PC)

被引次数

5

摘要： The results of ab initio calculation with STO-3G and 6-31G basis set on the azulene and its derivatives (included azulenequinones, diazoazulenequinones and polyether bridged azulenes) are presented in accordance with considerations of structures and bonding. Azulene is a nonalternant aromatic compound with ten π electrons and it has either Cs or symmetry dgpend on the different carbon and carbon bonding. The calculation results indicate that Cs symmetry is the ground state structure of azulene. TTie simple MO and CIS calculations describe the excited state of azulene.

Abstract: The results of ab initio calculation with STO-3G and 6-31G basis set on the azulene and its derivatives (included azulenequinones, diazoazulenequinones and polyether bridged azulenes) are presented in accordance with considerations of structures and bonding. Azulene is a nonalternant aromatic compound with ten π electrons and it has either Cs or symmetry dgpend on the different carbon and carbon bonding. The calculation results indicate that Cs symmetry is the ground state structure of azulene. TTie simple MO and CIS calculations describe the excited state of azulene.

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