HEI PHOTOELECTRON SPECTROSCOPIC (PES) AND QUANTUM-CHEMISTRY STUDY ON THE DIMERIC COMPOUND OF 2(5H) FURANONE

The HeI photoelectron (PE) spectra of both 2(5H) furanone and its tran s-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 Ha rtree-Fock (RHF) calculations for the molecules studied. From the resu lts of both PES experimental and theoretical calculations, it is prove d that the ionization potential (IPs) of the HOMO for the dimeric-comp ound is lower than that of the HOMO for the monomer. And the total ene rgy computed for the t-c-DFN is the lowest in the four possible config urations of dimeric-compounds of 2(5H) furanone. Therefore the synthes is of t-c-DFN is also the easiest.