Structural motifs of 2-(2-fluoro-phenyl)-ethylamine conformers

Simple item page
dc.contributor.authorMayorkas, Nitzan
dc.contributor.authorSachs, Hanan
dc.contributor.authorSchütz, Markus
dc.contributor.authorIshiuchi, Shun-ichi
dc.contributor.authorFujii, Masaaki
dc.contributor.authorDopfer, Otto
dc.contributor.authorBar, Ilana
dc.date.accessioned2017-10-24T06:17:24Z
dc.date.available2017-10-24T06:17:24Z
dc.date.issued2016
dc.descriptionDieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG geförderten) Allianz- bzw. Nationallizenz frei zugänglich.de
dc.descriptionThis publication is with permission of the rights owner freely accessible due to an Alliance licence and a national licence (funded by the DFG, German Research Foundation) respectively.en
dc.description.abstractVibronic and vibrational spectra of 2-(2-fluoro-phenyl)-ethylamine (2-FPEA) conformers were measured in a molecular beam by resonant two-photon ionization (R2PI), ultraviolet-ultraviolet hole burning (UV-UV HB) spectroscopy, and ionization-loss stimulated Raman spectroscopy (ILSRS). The measured ILSR spectral signatures in the survey spectra of the amino group region and in the broad spectral range revealed the presence of five different conformers, which were confirmed by the HB spectra. The determination of the structures of the conformers of 2-FPEA was assisted by quantum chemical calculations of the torsional potential energy surface and of the scaled harmonic Raman spectra. Comparison of the measured ILSR spectra with the calculated Raman spectra allowed us to identify one gauche structure with the ethylamino side chain folded toward the fluorine atom, two gauche structures with the ethylamino side chain folded to the opposite side and two anti conformers with extended tails. The effect of fluorination on the spectra and on the stability and structures of these species is discussed.en
dc.identifier.eissn1463-9084
dc.identifier.issn1463-9076
dc.identifier.pmid26660487
dc.identifier.urihttps://depositonce.tu-berlin.de/handle/11303/6885
dc.identifier.urihttp://dx.doi.org/10.14279/depositonce-6224
dc.language.isoen
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/
dc.subject.ddc540 Chemie und zugeordnete Wissenschaftende
dc.titleStructural motifs of 2-(2-fluoro-phenyl)-ethylamine conformersen
dc.typeArticleen
dc.type.versionpublishedVersionen
dcterms.bibliographicCitation.doi10.1039/c5cp06131h
dcterms.bibliographicCitation.issue2
dcterms.bibliographicCitation.journaltitlePhysical chemistry, chemical physicsen
dcterms.bibliographicCitation.originalpublishernameRoyal Society of Chemistryde
dcterms.bibliographicCitation.originalpublisherplaceCambridgede
dcterms.bibliographicCitation.pageend1201
dcterms.bibliographicCitation.pagestart1191
dcterms.bibliographicCitation.volume18
tub.accessrights.dnbdomain
tub.affiliationFak. 2 Mathematik und Naturwissenschaften::Inst. Optik und Atomare Physik::FG Lasermolekülspektroskopie und Umweltphysikde
tub.affiliation.facultyFak. 2 Mathematik und Naturwissenschaftende
tub.affiliation.groupFG Lasermolekülspektroskopie und Umweltphysikde
tub.affiliation.instituteInst. Optik und Atomare Physikde
tub.publisher.universityorinstitutionTechnische Universität Berlin

Files

Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
c5cp06131h.pdf
Size:
3.42 MB
Format:
Adobe Portable Document Format
Download

Collections

Publications