1 Crystal Engineering Using a "Turtlebug" Algorithm: A de Novo 2 Approach to the Design of Binodal MetalOrganic Frameworks

9 ABSTRACT: A new series of computer programs that enumerate three-dimensional 10 periodic embedded nets (i.e., representing crystals) is based on an algorithm that can 11 theoretically enumerate all possible structures for all possible periodic topologies. Unlike 12 extant programs, this algorithm employs algebraic and combinatorial machinery developed 13 during the 1980s in combinatorial and geometric group theory and ancillary fields. This 14 algorithm was validated by a demonstration program that found all strictly binodal periodic 15 edge-transitive 3,4-, 3,6-, 4,4-, and 4,6-coordinated nets listed in the RCSR database. These 16 programs could be used in two ways: to suggest new ways for targeting known nets, and to 17 provideblueprintsfor newchemicallyfeasible nets.Theyrelyonadiscrete version of“turtle 18 geometry” adapted for these nets.