Linked Life Data

19462952

Source:http://linkedlifedata.com/resource/pubmed/id/19462952

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
24
pubmed:dateCreated
2009-6-11
pubmed:abstractText
In the chemical industry, the separation of the acetic acid from the HAc/H(2)O system is always influenced by the hydrogen bonding. In the present work, an investigation on the hydrogen bonding of various hydrates of double acetic acid (HAc) molecules is carried out with two first-principle methods including ab initio molecular dynamics (AIMD) simulation and quantum chemical calculations (QCC). From the AIMD simulation, the distribution of the head-on rings of acetic acid is revealed and shows that the favorable structures tend to be the acetic acid hydrates rather than the HAc cyclic dimer. The 6- and 10-membered head-on rings involving single and double HAc molecules, respectively, appear to be the dominant structures. According to the QCC, the most stable structure is found to be the conformer with the biggest head-on ring in each group. The energetics of the rings indicates that the stability of the ring increases with increased ring size (with the exception of the 9-membered ring), and the 10-membered ring is the most stable. The relative stability of the ring structures implied by the static QCC result is in good agreement with the statistical ring distribution of the AIMD simulation.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jun
pubmed:issn
1520-5215
pubmed:author
pubmed:issnType
Electronic
pubmed:day
18
pubmed:volume
113
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
6841-8
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
Hydrogen bonding of hydrates of double acetic acid molecules.
pubmed:affiliation
Separation Engineering Research Center of Nanjing University, Key Laboratory in Meso- and Microscopic Chemistry of Ministry of Education of China, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't