Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone

✍ Scribed by Ala’a H. Al-Muhtaseb; Mohammednoor Altarawneh

• Book ID: 104016821
• Publisher: Elsevier
• Year: 2011
• Tongue: English
• Weight: 636 KB
• Volume: 966
• Category: Article
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2011.02.009

✦ Synopsis

Thermochemical parameters, in terms of D f H 298 ðgÞ, D f G 298 ðgÞ and D f G 298 ðaqÞ are reported herein for the complete series of chlorinated acetophenone isomers. Satisfactory agreement is obtained between the calculated and the experimental values of D f H 298 ðgÞ 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.