Molecular mechanics and molecular shape: Part VI. The response of simple molecules to bimolecular association

摘要: Abstract A molecular-mechanical force field, originally developed to calculate the structure and conformation of single molecules, has been applied pairs identical molecules lying at close proximity. The prototypes examined are very simple - short alkanes haloalkanes but do include cases with conformational diversity possible electrostatic effects. optimized mutual orientations parallel alignment linear alkanes, head-to-tail haloalkanes, as well head-to-head association, known from crystallographic literature. effect aggregation on separate partners studied, intramolecular response characterized: in all examined, contract. computed energy gains expected order magnitude, main contribution coming always what molecular-mechanists label “non-bonded attraction”. Graphical representations show “protrusion-in-cleft” matching molecular surfaces.