Ab initio investigations of some 1, 2-diols rearrangement via G3 calculations
Joint Authors
Hilal, Mustafa R.
Abbas, Khamis A.
Source
Issue
Vol. 4, Issue 3 (30 Sep. 2009), pp.251-266, 16 p.
Publisher
Yarmouk University Deanship of Research and Graduate Studies
Publication Date
2009-09-30
Country of Publication
Jordan
No. of Pages
16
Main Subjects
Topics
Abstract EN
Conformational analysis of protonated of 1, 2-ethanediol, 1, 2-propanediol and 2-methyl 1, 2- propanediol had been studied and the resulting rotational transition states had been determined.
The transition states that result from the proton transfer from 2o- and 3o-OH groups (M1) to 1o-OH group (M2) had been also determined.
It had been found that the equilibrium favors M1 formation.
This result is agreeable with the published data.
The possible mechanisms for the rearrangement of M1 to the corresponding aldehyde had been discussed.
The obtained G3 results had been compared with the published theoretical and experimental results.
It had been found that G3 method excludes the two-steps mechanism in contrast to other calculations with lower level.
The possibility of formation of epoxides as by-products had been also discussed.
American Psychological Association (APA)
Hilal, Mustafa R.& Abbas, Khamis A.. 2009. Ab initio investigations of some 1, 2-diols rearrangement via G3 calculations. Jordan Journal of Chemistry،Vol. 4, no. 3, pp.251-266.
https://search.emarefa.net/detail/BIM-266483
Modern Language Association (MLA)
Hilal, Mustafa R.& Abbas, Khamis A.. Ab initio investigations of some 1, 2-diols rearrangement via G3 calculations. Jordan Journal of Chemistry Vol. 4, no. 3 (Sep. 2009), pp.251-266.
https://search.emarefa.net/detail/BIM-266483
American Medical Association (AMA)
Hilal, Mustafa R.& Abbas, Khamis A.. Ab initio investigations of some 1, 2-diols rearrangement via G3 calculations. Jordan Journal of Chemistry. 2009. Vol. 4, no. 3, pp.251-266.
https://search.emarefa.net/detail/BIM-266483
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 266
Record ID
BIM-266483