Computations between Metallocalixarene Host and a Series of Four Oil-Based Fuel Pollutant Guests
Calculations using PM3 and mechanics methods on metallocalixarene hosts (1-10) and substituted dibenzothiophene guests (A-D), which are generally known as oil-based fuel pollutants, show that host-guest formation is energetically favored. Calculations have been carried out for both 1/1 and 1/4 ratios of host/guest. There is no direct bonding between the metal center of the host and the sulfur of the guest in the host-guest complex. Sterically hindered dibenzothiophene guests show similar energies to the unhindered analogs. For calixarenes (5-10) in partial cone conformations and having hydrogen rather than p-tert-butyl groups on the wide rim, host-guest formation occurs within the narrow rim rather than the wide rim. Host-guest association appears to occur via - interactions between host and guest phenyl groups rather than via metal-sulfur bonding. The study has importance especially in oil refining to obtain environmentally safe fuel oils and help supramolecular chemists in designing and synthesizing more sophisticated host molecules for the removal of sulfur from crude oil / refinery oil.
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