Linked Life Data

17590387

Source:http://linkedlifedata.com/resource/pubmed/id/17590387

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
2
pubmed:dateCreated
2008-2-4
pubmed:abstractText
Model aliphatic polyurethane (APU) hard segment based on 1,6-hexamethylene diisocyanate (HDI) and 1,4-butanediol (BDO) were prepared. FTIR and molecular mechanics (MM) simulation were used to conduct the systematic studies on APU and polyamide-66 (PA-66) whose sole difference lies in the alkoxyl oxygen. It was found that the introduction of the alkoxyl not only increases the conformations in APU, makes it a possible H-bond acceptor, but also weakens the H-bond between NH and O=C in APU. There are two conformers stably existed in APU with lowest energy, leading to eight H-bond complexes based on NH as donor and (1) O=C as acceptor, and another two complexes based on (2) alkoxyl O and (3) urethane N as acceptors, whereas there is only one stable conformer in PA-66, leading to one H-bond complex. One predominant H-bond complex has been found in APU with probability of about 95%. The simulated results are consistent with the nuNH and nuC=O band shifting in FTIR.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Feb
pubmed:issn
1386-1425
pubmed:author
pubmed:issnType
Print
pubmed:volume
69
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
407-12
pubmed:meshHeading
pubmed:year
2008
pubmed:articleTitle
FTIR and molecular mechanics studies of H-bonds in aliphatic polyurethane and polyamide-66 model molecules.
pubmed:affiliation
School of Material and Chemical Engineering, Zhengzhou University of Light Industry, Zhengzhou 450002, China.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't