Thermochemistry of organic polyoxides

Authors
Khursan, SL Shereshovets, VV
Citation
Sl. Khursan et Vv. Shereshovets, Thermochemistry of organic polyoxides, KINET CATAL, 40(2), 1999, pp. 149-160
Citations number
105
Categorie Soggetti
Physical Chemistry/Chemical Physics","Chemical Engineering
Journal title
KINETICS AND CATALYSIS
ISSN journal
00231584 → ACNP
Volume
40
Issue
2
Year of publication
1999
Pages
149 - 160
Database
ISI
SICI code
0023-1584(199903/04)40:2<149:TOOP>2.0.ZU;2-K
Abstract
The main theoretical methods for the calculation of the thermochemical char acteristics of organic compounds are analyzed: the additive group method, t he method of comparative calculation and semiempirical and ab initio quantu m chemical calculations. The application of these procedures to the estimat ion of enthalpies of the formation of polyoxides ROnR' is discussed (n = 2, 3, 4; R and R' are organic substituents or a hydrogen atom).