Atmospheric Vinyl Alcohol to Acetaldehyde Tautomerization Revisited
نویسندگان
چکیده
منابع مشابه
Eclipsed Acetaldehyde as a Precursor for Producing Vinyl Alcohol
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 assigne...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry Letters
سال: 2015
ISSN: 1948-7185
DOI: 10.1021/acs.jpclett.5b01787