Molecular Bending: An Important Factor Affecting the Packing of Self-Assembled Monolayers of Triptycene-Based Molecular Rods on a (111) Gold Surface
Abstract
The present study has identified molecular bending as an important factor thathas a profound effect on the self-assembly of originally rod-shaped organic molecules on a(111) gold surface. This was demonstrated on three specifically designed rigid molecular rodscarrying archetypal anchoring groups (pyridyl units and thiols) on one terminus.
These rodswere used to prepare corresponding self-assembled monolayers (SAMs), and a combinationof various analytical techniques revealed that originally straight molecular rods that were bentonce adsorbed on a metallic surface, acquiring a characteristic"J-shape". Extensive densityfunctional theory calculations, includingin silicoreconstruction of such SAMs on (111) gold,clearly confirmed experimental observations.