高等学校化学学报 ›› 1990, Vol. 11 ›› Issue (5): 485-490.

• 研究论文 • 上一篇    下一篇

甲酸及其二聚体质子转移n→π*跃迁的分子轨道研究

封继康, 王启明, 高志明, 李君, 李志儒   

  1. 吉林大学化学系
  • 收稿日期:1988-06-07 出版日期:1990-05-24 发布日期:1990-05-24
  • 通讯作者: 封继康
  • 基金资助:

    国家自然科学基金

Molecular Orbital Studies of n→π* Transitions of Formic Acid Monomer and Dimer Proton Transfer

Feng Jikang, Wang Qiming, Gao Zhiming, Li Jun, Li Zhiru   

  1. Department of Chemistry, Jilin University, Changchun
  • Received:1988-06-07 Online:1990-05-24 Published:1990-05-24

摘要: 用MINDO/3和INDO/S法研究了甲酸及其二聚体的质子转移行为,得到基态和激发态质子转移的位能曲线,解释了二体UV光谱中n→π*吸收带的蓝移现象,并求得了过渡态的结构和能量。

关键词: 甲酸, 二聚体, 质子转移, 位能曲线, n&rarr, &pi, *带蓝移

Abstract: The guound state, the lowest singlet and triplet n→π* states of the monomer and dimer of formic acid are studied with the MINDO/3 and INDO/S methods. The potential energy curves for the concerted transfer of two bridging protons are studied for all of the states. We explain the blue shift of the n→π* absorption band by the dimer with respect to the monomer successfully, and get the structure and energy of transition state.

Key words: Fomic acid, Dimer, Proton transfer, Potential energy curve, Blue shift of n→π* band