Theory and Calculations of Molecules Containing Heavier Main Group Elements and Fullerenes Encaging Transition Metals: Interplay with Experiment

From a fundamental perspective, it is explained why the heavier main group elements provide bonds, structures, and reactions that differ from those provided by the second row elements represented by carbon, together with recent topics including transition metals. For endohedral metallofullerenes, it is explained how the cage structures, metal positions and motion, and unique properties, which are necessary for functionalization and applied investigations, are predicted and determined. The importance of close interplay between theoretical calculations and experiment is emphasized to develop new molecules and reactions using the characteristics of elements.