Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone
Al-Muhtaseb, A.H. and Altarawneh, M. (2011) Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone. Computational and Theoretical Chemistry, 966 (1-3). pp. 38-43.
*Subscription may be required
Thermochemical parameters, in terms of Δ fH̊ 298(g), Δ f G̊ 298(g) and Δ f G̊ 298(aq) are reported herein for the complete series of chlorinated acetophenone isomers. Satisfactory agreement is obtained between the calculated and the experimental values of Δ f H̊ 298(g) for mono and di-chlorinated isomers. The solvation energies are found to be nearly independent on the degree of chlorination. The solvation of acetophenone and its chlorinated derivatives are found to be mostly endoergic. Enthalpic penalties associated with the steric repulsions between ortho chlorinate atoms with the carbonyl group are estimated.
|Publication Type:||Journal Article|
|Copyright:||© 2011 Elsevier B.V.|
|Item Control Page|