Document Details Document Type : Article In Journal  Document Title : Eclipsed Acetaldehyde as a Precursor for Producing Vinyl Alcohol Eclipsed Acetaldehyde as a Precursor for Producing Vinyl Alcohol   Document Language : English  Abstract : The MP2 and DFT/B3LYP methods at 6-311++ G(d, p) and aug-cc-pdz basis sets have been used to probe the origin of relative stability preference for eclipsed acetaldehyde over its bisected counterpart. A relative energy stability range of 1.02 to 1.20 kcal/mol, in favor of the eclipsed conformer, was found and discussed. An NBO study at these chemistry levels complemented these findings and assigned the eclipsed acetaldehyde preference mainly to the vicinal antiperiplanar hyperconjugative interactions. The tautomeric interconversion between the more stable eclipsed acetaldehyde and vinyl alcohol has been achieved through a four-membered ring transition state (TS). The obtained barrier heights and relative stabilities of eclipsed acetaldehyde and the two conformers of vinyl alchol at these model chemistries have been estimated and discussed.  ISSN : 1422-0067  Journal Name : INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES  Volume : 13  Issue Number : 11  Publishing Year : 1433 AH 2012 AD  Article Type : Article  Added Date : Wednesday, July 12, 2017  Researchers Researcher Name (Arabic) Researcher Name (English) Researcher Type Dr Grade Email O Osman Osman, O Researcher     A Alyoubi, Alyoubi,, A Researcher     S Elroby Elroby, S Researcher     R Hilal Hilal, R Researcher     S Aziz Aziz, S Researcher     Files File Name Type Description  42084.pdf pdf   Back To Researches Page