| Hel photoelectron spectroscopic (PES) and quantum chemistry study on the dimeric compound of 2(5H) furanone |
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| 作者姓名： | 郑世钧 王晓慧 孟令鹏 曹晓燕 王殿勋 |
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| 作者单位： | Department of Chemistry，Hebei Normal University，Shijiazhuang 050091，China，Department of Chemistry，Hebei Normal University，Shijiazhuang 050091，China，Department of Chemistry，Hebei Normal University，Shijiazhuang 050091，China，Institute of Chemistry，Chinese Academy of Sciences，Beijing 100080，China，Institute of Chemistry，Chinese Academy of Sciences，Beijing 100080，China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China |
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| 摘 要： | The HeI photoelectron (PE) spectra of both 2(5H) furanone and its trans-chair-dimenc-compound (t-c-DFN) are reported.The assignment of the PES bands is made on the basis of band shapes,the PES results of the molecules which have the similar atomic groups,and the restricted Hartree-Fock (RHF) calculations for the molecules studied.From the results of both PES experimental and theoretical calculations,it is proved that the ionization potential (IPs) of the HOMO for the dimenc-compound is lower than that of the HOMO for the monomer.And the total energy computed for the t-c-DFN is the lowest in the four possible configurations of dimeric-compounds of 2(5H) furanone Therefore the synthesis of t-c-DFN is also the easiest.
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Hel photoelectron spectroscopic (PES) and quantum chemistry study on the dimeric compound of 2(5H) furanone |
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| ZHENG Shijun WANG Xiaohui MENG Lingpeng.Hel photoelectron spectroscopic (PES) and quantum chemistry study on the dimeric compound of 2(5H) furanone[J].Science in China(Chemistry),1997(6). |
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| Authors: | ZHENG Shijun WANG Xiaohui MENG Lingpeng |
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| Abstract: | The HeI photoelectron (PE) spectra of both 2(5H) furanone and its trans-chair-dimenc-compound (t-c-DFN) are reported.The assignment of the PES bands is made on the basis of band shapes,the PES results of the molecules which have the similar atomic groups,and the restricted Hartree-Fock (RHF) calculations for the molecules studied.From the results of both PES experimental and theoretical calculations,it is proved that the ionization potential (IPs) of the HOMO for the dimenc-compound is lower than that of the HOMO for the monomer.And the total energy computed for the t-c-DFN is the lowest in the four possible configurations of dimeric-compounds of 2(5H) furanone Therefore the synthesis of t-c-DFN is also the easiest. |
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| Keywords: | dimeric 2(5H) furanone Hel photoelectron spectroscopy ab initio method |
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