CRYSTALLOGRAPHIC STUDY AND MOLECULAR-ORBITAL CALCULATIONS OF 1,2,5-THIADIAZOLE 1,1-DIOXIDE DERIVATIVES

Authors
CASTELLANO EE PIRO OE CARAM JA MIRIFICO MV AIMONE SL VASINI EJ GLOSSMAN MD
Citation
Ee. Castellano et al., CRYSTALLOGRAPHIC STUDY AND MOLECULAR-ORBITAL CALCULATIONS OF 1,2,5-THIADIAZOLE 1,1-DIOXIDE DERIVATIVES, Journal of physical organic chemistry, 11(2), 1998, pp. 91-100
Citations number
40
Categorie Soggetti
Chemistry Physical","Chemistry Inorganic & Nuclear
Journal title
Journal of physical organic chemistry → ACNP
ISSN journal
08943230
Volume
11
Issue
2
Year of publication
1998
Pages
91 - 100
Database
ISI
SICI code
0894-3230(1998)11:2<91:CSAMCO>2.0.ZU;2-4
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 electroni c structure, conformation and reactivity of I, II and III are also rep orted and compared with the x-ray results. The structural data are rel ated to previous kinetic and electrochemical experimental results on t hese compounds. (C) 1998 John Wiley & Sons, Ltd.