Chem. J. Chinese Universities ›› 1997, Vol. 18 ›› Issue (10): 1692.
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WEI Jun-Hua1, SHE Yi-Min1, XU Wen-Guo2, LIU Shu-Ying1
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Abstract: Semiempirical molecular orbital calculations on the unimolecular massspectrometric fragmentation of tetrahydroimidazole-substituted methylene β-diketones are carried outby Austin Model 1 method, and the calculated results give a strong support to ourexperimental results reported previously. The optimum of the investigated molecular configurationindicates that the two hydrogen atoms attached to nitrogen atom have different activities dueto their chemical environment; the relative energies of the ions in fragmentation pathway ofionized tetrahydroimidazole-substituted methylene β-diketones provide indirectly an evidencefor both the existence of ion/neutral complex and the stabilities of these ions.
Key words: Semiempirical AM1 calculation, Ion/neutral complex, Tetrahydroimidazole-subsubstituted methylene β-diketone
CLC Number:
O621.21
TrendMD:
WEI Jun-Hua, SHE Yi-Min, XU Wen-Guo, LIU Shu-Ying. Theoretical Study on the Unimolecular Fragmentation of Ionized Tetrahydroimidazole-substituted Methylene β-Diketones[J]. Chem. J. Chinese Universities, 1997, 18(10): 1692.
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http://www.cjcu.jlu.edu.cn/EN/Y1997/V18/I10/1692