An introduction to modeling interlocked molecule systems and application to a "molecular elevator"

作者：Sohlberg Karl^*; Lee Ki Ho

来源：Journal of Computational and Theoretical Nanoscience, 2006, 3(6): 865-873.

DOI：10.1166/jctn.2006.002

• interlocked molecules
• molecular device
• switchable rotaxane
• theory
• modeling
• simulation

A survey is presented of the various theoretical/computational methods that have been applied to interlocked molecule systems, with references to representative examples. We then apply a multiple-sampling and statistical analysis procedure of modeling switchable interlocked molecule systems to an experimentally-realized pH-switchable multiple rotaxane system that consists of three linked shafts threading three fused rings. The calculations successfully recover the experimentally observed co-conformational preference as a function of the degree of protonation. The results provide an explanation for the observation that the switching of the fused rings along the trio of shafts occurs by sequential (as opposed to concerted) ring movement. A proposed modification of the system to increase the amplitude of ring shuttling is advanced and supported by electronic structure calculations.

• 出版日期2006-12