Title of article :
Conformational Analysis of Some β-Halohydrins via G3 Calculations
Author/Authors :
Helal, Mustafa R. Yarmouk University - Department of Chemistry, Jordan , Abbas, Khamis A. Yarmouk University - Department of Chemistry, Jordan , Tashtoush, Hasan Yarmouk University - Department of Chemistry, Jordan , Al-Radaideh, Muna T. H. Yarmouk University - Department of Chemistry, Jordan
Abstract :
The conformational analysis of fifteen β-halohydrins, XCR1R2CR3R4OH, (X=F, Cl and Br)had been studied by ab initio G3 method. The enthalpies of formation values were calculated for nine conformers of each β-halohydrin. The (g^-, g^+) and (g^+, g^-) conformers were found to be the most stable due to intramolecular H-bond formation. These H-bonds are weaker thanintermolecular H-bonds formed between alkyl halides and alcohols. This trend is more obvious in flouro-species. The rotation of C- X bond of (g^-, g^+) conformers by 360 ° gives three transition states, this rotation was found to require 6-7 kcal/mol.
Keywords :
β , Halohydrins , Conformation , G3 calculations , Enthalpies of formation , Intermolecular H , Bonds , Intramolecular H , Bonds.
Journal title :
Jordan Journal of Chemistry
Journal title :
Jordan Journal of Chemistry
