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.author | Botschwina, Peter | |
dc.contributor.author | Oswald, Rainer | |
dc.contributor.author | Dopfer, Otto | |
dc.date.accessioned | 2016-07-01T06:27:33Z | |
dc.date.available | 2016-07-01T06:27:33Z | |
dc.date.issued | 2011 | |
dc.description | Dieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG geförderten) Allianz- bzw. Nationallizenz frei zugänglich. | de |
dc.description | This 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.abstract | Explicitly 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.eissn | 1463-9084 | |
dc.identifier.issn | 1463-9076 | |
dc.identifier.pmid | 21637871 | |
dc.identifier.uri | https://depositonce.tu-berlin.de/handle/11303/5752 | |
dc.identifier.uri | http://dx.doi.org/10.14279/depositonce-5372 | |
dc.language.iso | en | |
dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | en |
dc.subject.ddc | 540 Chemie und zugeordnete Wissenschaften | de |
dc.title | 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) | en |
dc.type | Article | en |
dc.type.version | publishedVersion | en |
dcterms.bibliographicCitation.doi | 10.1039/c1cp20815b | |
dcterms.bibliographicCitation.issue | 31 | |
dcterms.bibliographicCitation.journaltitle | Physical chemistry, chemical physics | en |
dcterms.bibliographicCitation.originalpublishername | Royal Society of Chemistry | de |
dcterms.bibliographicCitation.originalpublisherplace | Cambridge | de |
dcterms.bibliographicCitation.pageend | 14175 | |
dcterms.bibliographicCitation.pagestart | 14163 | |
dcterms.bibliographicCitation.volume | 13 | |
tub.accessrights.dnb | domain | |
tub.affiliation | Fak. 2 Mathematik und Naturwissenschaften::Inst. Optik und Atomare Physik | de |
tub.affiliation.faculty | Fak. 2 Mathematik und Naturwissenschaften | de |
tub.affiliation.institute | Inst. Optik und Atomare Physik | de |
tub.publisher.universityorinstitution | Technische Universität Berlin |
Files
Original bundle
1 - 1 of 1