The structure and theoretical study of 4-dimethylaminopyridinium N-(arylsulfonyl)carbamoylides

This paper reports the crystal structure of 4-dimethylaminopyridinium N-[2,4,6-triisopropylphenyl)sulfonyl]carbamoylide. The the X-ray diffraction results are compared with theoretical models derived from ab initio Hartree-Fock and density functional B3LYP calculations. The stability of 4-dimethylaminopyridinium N-arylsulfonylcarbamoylides is discussed in terms of phenyl ring substitution with application of ab initio, DFT and MP2 theories. Carbonyl group frequencies, atomic charges and dipole moments are presented for representative 4-dimethylaminopyridinium N-arylsulfonylcarbamoylides.