Abstract
Recently, an unusual elongation of the C-S bond was observed experimentally for some sulfur-containing heterocycles. Using a superior ab initio (SCS-MP2/cc-pVTZ) level of theory, we showed that the phenomenon can be explained by a contribution of a donor–acceptor adduct of a carbene with an unsaturated ligand. One may achieve further elongation of the C-S bond, eventually turning it to a coordinate one, by increasing the stability of each part of the system as, e.g., in the utmost case of spiro adducts with Arduengo carbenes. The effect of carbene stability was quantified by employing the isodesmic reactions of carbene exchange.
Highlights
Sulfur-containing ring systems comprise an important part of the molecules used in Sulfur-containing ringare systems comprise part of theused molecules used medicinal chemistry
Thiadiazole rings can becephalosporin-class found in some antibiotics, as a sulfonamide sulfamethizole discontinued) and antibisuch as a sulfonamide sulfamethizole and cephalosporin-class otic cefazolin
We investigate the C-S bond elongation phenomenon in the broad series
Summary
Sulfur-containing ring systems comprise an important part of the molecules used in Sulfur-containing ringare systems comprise part of theused molecules used medicinal chemistry. 100 most commonly heterocyclic in medicinal chemistry. They are Thiadiazole listed among the can top be. Rings some antibiotics, such cyclic moieties in drug molecules Thiadiazole rings can becephalosporin-class found in some antibiotics, as a sulfonamide sulfamethizole discontinued) and antibisuch as a sulfonamide sulfamethizole and cephalosporin-class otic cefazolin [3], which have entered (currently the World discontinued). Methazolamide [4] and acetazolamide [5] are two carbonic anhydrase intial
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