Special geminals and Schlegel diagrams of molecular structures of fullerenes and metallofullerenes

Abstract Geminals in fullerenes and metallofullerenes have been discussed. Schlegel diagrams have been used to demonstrate the location of geminals in the molecules. The following molecular systems have been studied: C 42 H 28 →C 42 ( C 2 v , D 2 h ), C 30 H 18 →C 30 ( C 2 v , D 5 h ), C 4 H 4 ( D 4 h ), C 4 H 6 , C 28 ( T d ), Ti@C 28 ( T d ), Sc 3 @C 82 ( C 3 v ), and S C @C 20 ( D 5 ) with free π radicals from electrons of 3+3, 4 and 5+5 carbons with Λ=0,±1, Λ=0,±1,2, Λ=0,±1,±2 and Λ =0,±1,±2,3 out of the geminals of 4⇒1,2,3,4⇒12,23,24,13,14,34.