A computational approach to seeking methylmercury(II) thiolate calix[4]arene hosts for both octasulfur and organosulfur compounds as guests

摘要

Calculations have been carried out on the conformational preferences of calix[4]arene thiols and their methylmercury(II) derivatives. Calculations have also been carried out on host-guest combinations of methylmercury(II) ethanethiolate calix[4]arenes and 1,4-dithiacyclohexane, octasulfur, thiacyclopropane, and thiophene. For the 1,4-dithiacyclohexane, thiacyclopropane, and thiophene guests, calculations have been carried out for both 1:1 and 1:4 ratios of the methylmercury(II) ethanethiolate calix[4]arene to the sulfur containing guests. For octasulfur only the 1:1 host-guest ratio has been considered because it has four sulfurs that are conformationally arranged to bind to the four mercury(II) centers. The computational results generally show that host-guest formation is enthalpically favored over the separated molecules in cases where adducts with mercury-sulfur donor atom interactions are allowed to reach energy minima. [References: 13]