Tautomerism and IR spectroscopy of arylsulfonamides by quantum mechanical calculations

The molecular structures of sulphonamides are interesting for evaluating their mobility in soils and preparing composite complexes optimizing the use these drugs. In this work, several arylsulfonamides along with conformational analysis tautomerism were investigated theoretically. spectroscopical properties arylsulfonamides, also studied at level by using a computational modeling quantum mechanics level. Besides, controversial experimental results found infrared (IR) spectroscopy bands assignments solid pushed us up to study computationally crystal structure sulfamethazine clarifying previous assignment discrepancies. previously proposed polymorphism drug has been clarified work.