Theoretical Isomerization Study of [(R)CalixTMS 2]Ge Macrocycles

Abstract

Design, synthesis and study about the behaviours of liquid crystals and gauge theory for these compounds are two main concepts of this family of compounds. The calix[n]arenas are a class of chalice-like macrocyclic molecules that have recently attracted widespread attention as complex molecules with liquid crystal behaviours. The calix[n]arenas have been frequently used as ancilliary ligands for studying the chemistry of transition and main group metals. The 1,3-bis(trimethyl silyl)ether of p-tert-butyl calix[4]arene, [(t-Bu)calix^TMS₂]H₂, has been synthesized and used as a dianionic ligand for Ge. The complex of [(t-Bu)calix^TMS₂]Ge exhibits exo/endo isomerism. The structural properties of [(R_p)calix^TMS₂]Ge, (R_para =H, CH₃, t-Bu) and the inter conversion of exo ↔endo isomers were investigated by the use of PM3 data.