Structure, electronic circular dichroism and Raman optical activity in the gas phase and in solution: a computational and experimental investigation.
Authors
Macleod, Neil A.Butz, Patrick
Simons, John P.
Grant, Guy H.
Baker, Christopher M.
Tranter, George E.
Issue Date
2005-04-07
Metadata
Show full item recordAbstract
A computational (ab initio and molecular dynamics) and experimental exploration of the relative importance of molecular conformation and explicit solvent effects on the electronic circular dichroism (ECD) of chiral molecules, is presented. The exploration includes an assessment of the validity of angular correlation (sector) rules linking ECD to molecular conformation. It is based upon studies of 1-(R) phenylethanol (including its Raman optical activity spectrum), the corresponding 'benchmark' base, 1-(R)-phenylethylamine and its protonated cation; their hydrated clusters in the gas phase; and their non-polar and aqueous solutions.Citation
Macleod, N.A., Butz, P., Simons, J.P., Grant, G.H., Baker, C.M., Tranter, G.E. (2005) 'Structure, electronic circular dichroism and Raman optical activity in the gas phase and in solution: a computational and experimental investigation', 'Physical Chemistry Chemical Physics PCCP', 7(7),pp.1432-1440.Publisher
Royal Society of ChemistryPubMed ID
19787965Additional Links
http://www.ncbi.nlm.nih.gov/pubmed/19787965Type
ArticleLanguage
enISSN
1463-9076Collections
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