Acta Phys. -Chim. Sin. ›› 1993, Vol. 9 ›› Issue (04): 484-488.doi: 10.3866/PKU.WHXB19930412

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Gas Phase Ultraviolet Photoelctron Spectroscopy and Theoretical Calculations of Piperazine-2,5-Dione Molecule

Wang Dian-Xun; Zheng Shi-Jun; Xu Guang-Zhi   

  1. Institute of Chemistry, Academin Sinica, National Laboratory for Structural Chemistry of Stable and Unstable Species in Beijing, Beijing 100080
  • Received:1992-02-13 Revised:1992-06-04 Published:1993-08-15
  • Contact: Wang Dian-Xun

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Abstract: A complete gas phase ultraviolet photoelectron spectrum(UPS) and HAM/3, MNDO, EHMO, MINDO/3, INDO as well as CNDO/2 molecular orbital calculations of pipera-zine-2,5-dione molecule are present in this paper. The tetra-multiple splitting peaks of the first band of piperazine-2,5-dione UPS spectrum have been assigned as the through-bond interactive aplittings which come from the oxygen and oxygen lone pairs, nitrogen and nitrogen lone pairs, respectively. And it has also shown that HAM/3 and MNDO calculations are better methods to predict the correct order of experimental ionization energies (I_(P_v)), orbital symmetry and the splitting spacing of through-bond and through-space interaction in-this molecule. MNDO optimum geometry of the molecule results in molecular plane conjugation and the reduction of throughbond splitting spacing.

Key words: Gas phase ultraviolet photoelectron spectroscopy, Piperazine-2、5-dione, Theoretical calculation