Theoretical Study Of The Structure And Aromaticity Of The Zn Cross-linking Compounds

The word aromaticity in the past has been related to substance with fragrance, and then to the special character of benzene and its derivative. With development of the chemical science, this concept has been developing and deepening continuously. The scope of the aromatic compounds extends from benzene-base compounds to nonbenzene-base compounds,from neutral molecules to aromatic ions, from carboxylic compounds to heterocyclic compounds, more extensively to inorganic aromatic compounds.Aromaticity has been attracted most attention in recent years. Alexander I. Boldyrev of Utah State University and Lai-Sheng Wang of Washington State University published important paper on Science in 2001. They prepared a series of gas all-metal cluster MAl4- (M=Li,Na,Cu) and found the most stable configuration of MAl4- is pyramidal structure ( the configuration of AI42- is square) by XPS experiment and quantum chemistry computing method. HOMO was found to be a total delocalizedπMO and the other areσor isolated electron type MO from analyses of the valence MOs of the AI42-. Twoπelectrons totally occupied the delocalized HOMO Mos. It proves to be aromatic system because it...