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Crystallographic study and molecular orbital calculations of 1,2,5‐thiadiazole 1,1‐dioxide derivatives
Author(s) -
Castellano E. E.,
Piro O. E.,
Caram J. A.,
Mirifico M. V.,
Aimone S. L.,
Vasini E. J.,
Glossman M. D.
Publication year - 1998
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/(sici)1099-1395(199802)11:2<91::aid-poc976>3.0.co;2-2
Subject(s) - chemistry , reactivity (psychology) , ab initio , crystal structure , crystallography , molecular orbital , electrochemistry , computational chemistry , x ray crystallography , diffraction , molecule , organic chemistry , medicine , physics , alternative medicine , electrode , pathology , optics
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. © 1998 John Wiley & Sons, Ltd.