IR spectrum of the protonated neurotransmitter 2-phenylethylamine: dispersion and anharmonicity of the NH3+-pi interaction

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dc.contributor.authorBouchet, Aude
dc.contributor.authorSchütz, Markus
dc.contributor.authorChiavarino, Barbara
dc.contributor.authorCrestoni, Maria Elisa
dc.contributor.authorFornarini, Simonetta
dc.contributor.authorDopfer, Otto
dc.date.accessioned2017-10-25T06:25:00Z
dc.date.available2017-10-25T06:25:00Z
dc.date.issued2015
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.abstractThe structure and dynamics of the highly flexible side chain of (protonated) phenylethylamino neurotransmitters are essential for their function. The geometric, vibrational, and energetic properties of the protonated neutrotransmitter 2-phenylethylamine (H(+)PEA) are characterized in the N-H stretch range by infrared photodissociation (IRPD) spectroscopy of cold ions using rare gas tagging (Rg = Ne and Ar) and anharmonic calculations at the B3LYP-D3/(aug-)cc-pVTZ level including dispersion corrections. A single folded gauche conformer (G) protonated at the basic amino group and stabilized by an intramolecular NH+-pi interaction is observed. The dispersion-corrected density functional theory calculations reveal the important effects of dispersion on the cation-pi interaction and the large vibrational anharmonicity of the NH3+ group involved in the NH+-pi hydrogen bond. They allow for assigning overtone and combination bands and explain anomalous intensities observed in previous IR multiplephoton dissociation spectra. Comparison with neutral PEA reveals the large effects of protonation on the geometric and electronic structure.en
dc.description.sponsorshipEC/FP7/600209/EU/International Post-Doc Initiative of the Technische Universität Berlin/IPODIen
dc.identifier.eissn1463-9084
dc.identifier.issn1463-9076
dc.identifier.pmid25757357
dc.identifier.urihttps://depositonce.tu-berlin.de/handle/11303/6938
dc.identifier.urihttp://dx.doi.org/10.14279/depositonce-6277
dc.language.isoen
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/
dc.subject.ddc540 Chemie und zugeordnete Wissenschaftende
dc.titleIR spectrum of the protonated neurotransmitter 2-phenylethylamine: dispersion and anharmonicity of the NH3+-pi interactionen
dc.typeArticleen
dc.type.versionpublishedVersionen
dcterms.bibliographicCitation.doi10.1039/c5cp00221d
dcterms.bibliographicCitation.issue39
dcterms.bibliographicCitation.journaltitlePhysical chemistry, chemical physicsen
dcterms.bibliographicCitation.originalpublishernameRoyal Society of Chemistryde
dcterms.bibliographicCitation.originalpublisherplaceCambridgede
dcterms.bibliographicCitation.pageend25754
dcterms.bibliographicCitation.pagestart25742
dcterms.bibliographicCitation.volume17
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

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