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Conformational Analysis of Some β-Halohydrins via G3 Calculations
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نویسنده
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Helal Mustafa R. ,Abbas Khamis A. ,Tashtoush Hasan ,Al-Radaideh Muna T. H.
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منبع
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jordan journal of chemistry - 2013 - دوره : 8 - شماره : 1 - صفحه:19 -30
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چکیده
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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.
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کلیدواژه
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β-Halohydrins; Conformation; G3 calculations; Enthalpies of formation; Intermolecular H-Bonds; Intramolecular H-Bonds.
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آدرس
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Yarmouk University, Department of Chemistry, Jordan, Yarmouk University, Department of Chemistry, Jordan, Yarmouk University, Department of Chemistry, Jordan, Yarmouk University, Department of Chemistry, Jordan
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Authors
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