Linked Life Data

19817427

Source:http://linkedlifedata.com/resource/pubmed/id/19817427

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PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
44
pubmed:dateCreated
2009-10-29
pubmed:abstractText
This paper introduces a new approach named double orthogonal sample design scheme (DOSD) to probe intermolecular interactions based on a framework of two-dimensional (2D) correlated spectroscopy. In this approach, specifically designed concentration series are selected according to the mathematical analysis on orthogonal vectors to generate useful 2D correlated spectra. As a result, the interfering portion can be completely removed from both synchronous and asynchronous spectra, and complementary information concerning intermolecular interactions can be obtained from the set of 2D spectra. A model system, where intermolecular interactions occur between two solutes in a solution, is used to investigate the behavior of 2D correlated spectra generated by using the DOSD approach. Simulation results demonstrate that the resultant spectral patterns can reflect subtle spectral variation in bandwidths, peak positions, and absorptivities brought about by intermolecular interaction, which are hardly visualized in conventional 1D spectra because of the severe band-overlapping problem. The ability to reveal a subtle variation in a characteristic peak in detail by using the DOSD approach provides a new opportunity to understand the nature of intermolecular interactions from a molecular structural point of view. Intermolecular interactions between iodine and benzene in CCl(4) solutions were investigated by using the proposed DOSD approach to prove the applicability of the DOSD method in real chemical systems.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Nov
pubmed:issn
1520-5215
pubmed:author
pubmed:issnType
Electronic
pubmed:day
5
pubmed:volume
113
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
12142-56
pubmed:year
2009
pubmed:articleTitle
Double orthogonal sample design scheme and corresponding basic patterns in two-dimensional correlation spectra for probing subtle spectral variations caused by intermolecular interactions.
pubmed:affiliation
Beijing National Laboratory for Molecular Sciences, CAS Key Laboratory of Engineering Plastics, Joint Laboratory of Polymer Science and Materials, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, PR China.
pubmed:publicationType
Journal Article