THE STRUCTURES OF 2,1,3-BENZOXADIAZOLE (BENZOFURAZAN) AND 2,1,3-BENZOTHIADIAZOLE (PIAZTHIOLE) - A COMPUTATIONAL STUDY

Authors
FRIEDRICHSEN W
Citation
W. Friedrichsen, THE STRUCTURES OF 2,1,3-BENZOXADIAZOLE (BENZOFURAZAN) AND 2,1,3-BENZOTHIADIAZOLE (PIAZTHIOLE) - A COMPUTATIONAL STUDY, Heterocyclic communications, 2(5), 1996, pp. 397-400
Citations number
31
Categorie Soggetti
Chemistry Inorganic & Nuclear
Journal title
Heterocyclic communications → ACNP
ISSN journal
07930283
Volume
2
Issue
5
Year of publication
1996
Pages
397 - 400
Database
ISI
SICI code
0793-0283(1996)2:5<397:TSO2(A>2.0.ZU;2-5
Abstract
The structures of 1,2,5-oxadiazole (furazan, 1), 2,1,3-benzoxadiazole (benzofurazan, 2) and 2,1,3-benzothiadiazole (piazthiole, 3) have been calculated by ab initio and density functional theoretical (DFT) meth ods. Within a given basis a DFT methodology seems to be superior to RH F and MP2 methods.