Conformational analysis of some β-halohydrins via G3 calculations
Joint Authors
Hilal, Mustafa R.
Abbas, Khamis A.
Tashtush, Hasan
al-Radayidah, Muna T. H.
Source
Issue
Vol. 8, Issue 1 (31 Mar. 2013), pp.19-30, 12 p.
Publisher
Yarmouk University Deanship of Research and Graduate Studies
Publication Date
2013-03-31
Country of Publication
Jordan
No. of Pages
12
Main Subjects
Topics
Abstract EN
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.
American Psychological Association (APA)
Hilal, Mustafa R.& Abbas, Khamis A.& Tashtush, Hasan& al-Radayidah, Muna T. H.. 2013. Conformational analysis of some β-halohydrins via G3 calculations. Jordan Journal of Chemistry،Vol. 8, no. 1, pp.19-30.
https://search.emarefa.net/detail/BIM-326151
Modern Language Association (MLA)
Hilal, Mustafa R.…[et al.]. Conformational analysis of some β-halohydrins via G3 calculations. Jordan Journal of Chemistry Vol. 8, no. 1 (Mar. 2013), pp.19-30.
https://search.emarefa.net/detail/BIM-326151
American Medical Association (AMA)
Hilal, Mustafa R.& Abbas, Khamis A.& Tashtush, Hasan& al-Radayidah, Muna T. H.. Conformational analysis of some β-halohydrins via G3 calculations. Jordan Journal of Chemistry. 2013. Vol. 8, no. 1, pp.19-30.
https://search.emarefa.net/detail/BIM-326151
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 30
Record ID
BIM-326151