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Citation: Wang Dian-Xun, Zheng Shi-Jun, Xu Guang-Zhi. Gas Phase Ultraviolet Photoelctron Spectroscopy and Theoretical Calculations of Piperazine-2,5-Dione Molecule[J]. Acta Physico-Chimica Sinica, ;1993, 9(04): 484-488. doi: 10.3866/PKU.WHXB19930412 shu

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

1.
Institute of Chemistry, Academin Sinica, National Laboratory for Structural Chemistry of Stable and Unstable Species in Beijing, Beijing 100080

Received Date: 13 February 1992
Available Online: 15 August 1993

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.
- Gas phase ultraviolet photoelectron spectroscopy; Piperazine-2、5-dione; Theoretical calculation
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