AM1 CALCULATIONS OF O-H BOND-DISSOCIATION ENERGIES IN POLYOXIDES

Authors
KHURSAN SL SHERESHOVETS VV
Citation
Sl. Khursan et Vv. Shereshovets, AM1 CALCULATIONS OF O-H BOND-DISSOCIATION ENERGIES IN POLYOXIDES, Russian chemical bulletin, 45(2), 1996, pp. 312-314
Citations number
15
Categorie Soggetti
Chemistry
Journal title
Russian chemical bulletin → ACNP
ISSN journal
10665285
Volume
45
Issue
2
Year of publication
1996
Pages
312 - 314
Database
ISI
SICI code
1066-5285(1996)45:2<312:ACOOBE>2.0.ZU;2-D
Abstract
Energies of homolytic cleavage of O-H bonds in 33 compounds of the gen eral formula RO(n)H (n = 2, 3, and 4) were calculated by the AM1 metho d. For hydrotrioxides and hydrotetroxides, the bond dissociation energ ies are virtually independent of the nature of the substituent R: D(RO (n)-H) = 92.3+/-0.8 kcal mol(-1) (n = 3 and 4).