Weak interactions in ion-ligand complexes of C3H3+ isomers: competition between H-bound and C-bound structures in c-C3H3+center dot L and H2CCCH+center dot L (L = Ne, Ar, N-2, CO2, and O-2)

dc.contributor.authorBotschwina, Peter
dc.contributor.authorOswald, Rainer
dc.contributor.authorDopfer, Otto
dc.date.accessioned2016-07-01T06:27:33Z
dc.date.available2016-07-01T06:27:33Z
dc.date.issued2011
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.abstractExplicitly correlated coupled cluster theory at the CCSD(T)-F12x level (T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys.127, 221106, 2007) has been employed to study structures and vibrations of complexes of type c-C3H+3·L and H2C3H+·L (L = Ne, Ar, N2, CO2, and O2). Both cations have different binding sites, allowing for the formation of weak to moderately strong hydrogen bonds as well as “C-bound” or “π-bound” structures. In contrast to previous expectations, the energetically most favourable structures of all H2C3H+·L complexes investigated are “C-bound”, with the ligand bound to the methylenic carbon atom. The theoretical predictions enable a more detailed interpretation of infrared photodissociation (IRPD) spectra than was possible hitherto. In particular, the bands observed in the range 3238–3245 cm−1 (D. Roth and O. Dopfer, Phys. Chem. Chem. Phys.4, 4855, 2002) are assigned to essentially free acetylenic CH stretching vibrations of the propargyl cation in “C-bound” H2C3H+·L complexes.en
dc.identifier.eissn1463-9084
dc.identifier.issn1463-9076
dc.identifier.pmid21637871
dc.identifier.urihttps://depositonce.tu-berlin.de/handle/11303/5752
dc.identifier.urihttp://dx.doi.org/10.14279/depositonce-5372
dc.language.isoen
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subject.ddc540 Chemie und zugeordnete Wissenschaftende
dc.titleWeak interactions in ion-ligand complexes of C3H3+ isomers: competition between H-bound and C-bound structures in c-C3H3+center dot L and H2CCCH+center dot L (L = Ne, Ar, N-2, CO2, and O-2)en
dc.typeArticleen
dc.type.versionpublishedVersionen
dcterms.bibliographicCitation.doi10.1039/c1cp20815b
dcterms.bibliographicCitation.issue31
dcterms.bibliographicCitation.journaltitlePhysical chemistry, chemical physicsen
dcterms.bibliographicCitation.originalpublishernameRoyal Society of Chemistryde
dcterms.bibliographicCitation.originalpublisherplaceCambridgede
dcterms.bibliographicCitation.pageend14175
dcterms.bibliographicCitation.pagestart14163
dcterms.bibliographicCitation.volume13
tub.accessrights.dnbdomain
tub.affiliationFak. 2 Mathematik und Naturwissenschaften::Inst. Optik und Atomare Physikde
tub.affiliation.facultyFak. 2 Mathematik und Naturwissenschaftende
tub.affiliation.instituteInst. Optik und Atomare Physikde
tub.publisher.universityorinstitutionTechnische Universität Berlin

Files

Original bundle
Now showing 1 - 1 of 1
Loading…
Thumbnail Image
Name:
c1cp20815b.pdf
Size:
1.27 MB
Format:
Adobe Portable Document Format

Collections