Structure, electronic circular dichroism and Raman optical activity in the gas phase and in solution: a computational and experimental investigation.

2.50
Hdl Handle:
http://hdl.handle.net/10547/294524
Title:
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.
Abstract:
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 Chemistry
Journal:
Physical chemistry chemical physics : PCCP
Issue Date:
7-Apr-2005
URI:
http://hdl.handle.net/10547/294524
PubMed ID:
19787965
Additional Links:
http://www.ncbi.nlm.nih.gov/pubmed/19787965
Type:
Article
Language:
en
ISSN:
1463-9076
Appears in Collections:
Cell and Cryobiology Research Group

Full metadata record

DC FieldValue Language
dc.contributor.authorMacleod, Neil A.en_GB
dc.contributor.authorButz, Patricken_GB
dc.contributor.authorSimons, John P.en_GB
dc.contributor.authorGrant, Guy H.en_GB
dc.contributor.authorBaker, Christopher M.en_GB
dc.contributor.authorTranter, George E.en_GB
dc.date.accessioned2013-06-25T14:48:58Z-
dc.date.available2013-06-25T14:48:58Z-
dc.date.issued2005-04-07-
dc.identifier.citationMacleod, 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.en_GB
dc.identifier.issn1463-9076-
dc.identifier.pmid19787965-
dc.identifier.urihttp://hdl.handle.net/10547/294524-
dc.description.abstractA 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.en_GB
dc.language.isoenen
dc.publisherRoyal Society of Chemistryen_GB
dc.relation.urlhttp://www.ncbi.nlm.nih.gov/pubmed/19787965en_GB
dc.rightsArchived with thanks to Physical chemistry chemical physics : PCCPen_GB
dc.subject.meshBenzyl Alcohols-
dc.subject.meshCircular Dichroism-
dc.subject.meshComputer Simulation-
dc.subject.meshElectrons-
dc.subject.meshGases-
dc.subject.meshHydrogen Bonding-
dc.subject.meshModels, Chemical-
dc.subject.meshMolecular Structure-
dc.subject.meshPhenethylamines-
dc.subject.meshQuantum Theory-
dc.subject.meshSolutions-
dc.subject.meshSolvents-
dc.subject.meshSpectrum Analysis, Raman-
dc.subject.meshTime Factors-
dc.subject.meshVibration-
dc.subject.meshWater-
dc.titleStructure, electronic circular dichroism and Raman optical activity in the gas phase and in solution: a computational and experimental investigation.en
dc.typeArticleen
dc.identifier.journalPhysical chemistry chemical physics : PCCPen_GB
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