QUANTUM-CHEMICAL CALCULATIONS OF THE DISSOCIATION-ENERGY OF THE C-H BOND IN HYDROCARBONS, ALCOHOLS, AND ETHERS

Authors
TIMERGAZIN KK KHURSAN SL
Citation
Kk. Timergazin et Sl. Khursan, QUANTUM-CHEMICAL CALCULATIONS OF THE DISSOCIATION-ENERGY OF THE C-H BOND IN HYDROCARBONS, ALCOHOLS, AND ETHERS, Russian chemical bulletin, 45(12), 1996, pp. 2709-2712
Citations number
28
Categorie Soggetti
Chemistry
Journal title
Russian chemical bulletin → ACNP
ISSN journal
10665285
Volume
45
Issue
12
Year of publication
1996
Pages
2709 - 2712
Database
ISI
SICI code
1066-5285(1996)45:12<2709:QCOTDO>2.0.ZU;2-3
Abstract
The dissociation energy of the C-H bonds in hydrocarbons, alcohols, an d ethers were calculated by semiempirical MNDO, AM1, and PM3 methods. The average error of calculations of the D(C-H) values by using variou s quantum-chemical methods is 1.3 kcal mol(-1).