Conformational Analysis of Some β-Halohydrins via G3 Calculations
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Keywords

β-Halohydrins; Conformation; G3 calculations; Enthalpies of formation; Intermolecular H-Bonds; Intramolecular H-Bonds.

How to Cite

Helal, M. (2013). Conformational Analysis of Some β-Halohydrins via G3 Calculations. Jordan Journal of Chemistry (JJC), 8(1), 19-30. Retrieved from http://jjc.yu.edu.jo/index.php/jjc/article/view/189

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 than intermolecular 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.

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