Topological Ligand Design. I. Definition and Derivation of Simple Ligand Graph
Susumu TAKAMOTO · Bulletin of the Chemical Society of Japan · 1979
Abstract A simple ligand graph and a pattern graph are defined topologically in order to design the patterns of the chelating ligands. This ligand graph, which comprises m donor atoms and n carbon chains capable of forming medium-sized chelate rings, is an irregular graph containing neither multiple lines nor self-loops. All the ligand graphs with m≤8 can be systematically obtained from fifty pattern graphs. These are derived from fifteen basic pattern graphs, which are cubic general graphs containing some multiple lines and self-loops. A pattern code and a set of series indices are tabulated for each ligand graph with m≤8. For the ligand graphs with m≤6, all the geometric isomers of their octahedral chelates are also illustrated.