Crystallographic Study and Molecular Orbital Calculations of 1,2,5-thiadiazole 1,1-dioxide Derivatives

E. E. CASTELLANO; O. E. PIRO; J. A. CARAM; M. V. MIRÍFICO; S. L. AIMONE; E. J. VASINI; M. D. GLOSSMAN

Journal of Physical Organic Chemistry

Wiley

Año: 1998 vol. 11 p. 91 - 100

ABSTRACT: Single-crystal x-ray diffraction studies are reported for 3,4-dimethyl (I), 3-methyl-4-phenyl (II) and 3,4-diphenyl (III) derivatives of 1,2,5-thiadiazole 1,1-dioxide. Ab initio MO calculations on the electronic structure, conformation and reactivity of I, II and III are also reported and compared with the x-ray results. The structural data are related to previous kinetic and electrochemical experimental results on these compounds.