The HOMO-HOMO Interactions in the Additions of HLi and its Dimer to Acetylene

Abstract

Abstract: The FMOanalysis was performed on the transition states of the additions of HLi and its dimer to acetylene. It reveals their HOMO's to be formed from both HOMQ-LUMO and HOMO-HOMO interactions rather than the simple HOMO-LUMO interaction. The dramatic HOMO-HOMO interaction is associated with the transformation from electrophilic addition to nucleophilic addition of the reaction character. Futhermore, such an interaction is associated with the charge transfer process of the hydrogen atom H(4) of the lithium hydride in the reaction pathway.

Key words: FMO analysis, Orbital interaction, Acetylene

TrendMD:

Chen Bin, Zhao Cheng-da . The HOMO-HOMO Interactions in the Additions of HLi and its Dimer to Acetylene[J]. Chem. J. Chinese Universities, 1991, 12(1): 62.

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The HOMO-HOMO Interactions in the Additions of HLi and its Dimer to Acetylene

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