金属富勒烯的价π轨道成键　杜瓦结构和无π轨道自由基结构(英文)

Valence π-bonding Dewar Structures and Free π-Radical Structures of Metallofullerenes

对富勒烯的价π轨道成键和无π轨道自由基进行了理论研究，得到内接和外接一种和多种金属富勒烯的各种可能对称性和结构．除了C60（Ih）、C34（C3v）和C28（Td）外，我们还研究了C33（C3）、C56（Td）和C68（Td）．这样的价键观点将为分子轨道计算以及分子构件配置的相反观点提供新的见解．

Theoretical considerations of the valence π-bonding and free π-radicals of fullereneshave been made. These will yield various possible symmetries and structures of the endohedral aswell as exohedral single and multiple metallofullerenes. Aside from C60 (Ih), C34 (C3v ) andC28(Td), we also consider C33 (C3), C56 (Td) and C68 (Td). Such valence views will provide newaspects for the opposite views of molecular orbital calculations as well as for the arrangement ofmolecular works.