Conformations and Stereodynamics

Understanding of the conformational properties of calixarenes is of fundamental importance with respect to their utilisation as building blocks for the construction of supramolecular systems and artificial receptors. Molecular models can provide relevant information about molecular stereochemistry as well as intra- and intermolecular interactions. Over the past few years, virtual molecular models based on the combination of molecular graphics with quantum chemical and molecular mechanics (MM) calculations, have increasingly entered chemical laboratories. Although these models are simplified or idealised systems neglecting essential aspects of chemical reality, they enable a deeper understanding of the molecular properties on the microscopic level. This brief overview of calixarene conformations and stereodynamics is based largely on the results of molecular mechanics calculations. Literature results are summarised in several tables to allow focus on the synergism of experiment and theory for solving problems related to calixarene stereochemistry.