Abstract
The He1 photoelectron (PE) spectra of both 2(5H) furanone and itstrans-chair-dimeric-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 dimeric-compound is lower than that of the HOMO for the monomer. And the total energy computed for thet-c-DFN is the lowest in the four possible configurations of dimeric-compounds of 2(5H) furanone. Therefore the synthesis oft-c-DFN is also the easiest.
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Project supported by the National Natural Science Foundation of China.
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Zheng, S., Wang, X., Meng, L. et al. HeI photoelectron spectroscopic (PES) and quantum chemistry study on the dimeric compound of 2(5H) furanone. Sc. China Ser. B-Chem. 40, 657–662 (1997). https://doi.org/10.1007/BF02875485
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DOI: https://doi.org/10.1007/BF02875485